Description

Dinitrochlorobenzene (CAS 97-00-7) is a high-purity aromatic compound with the molecular formula C₆H₃ClN₂O₄, widely utilized in research and industrial applications. Known for its distinctive yellow crystalline appearance, this compound is a derivative of benzene featuring both nitro and chloro functional groups at the 1, 2, and 4 positions, as indicated by its IUPAC name 1-chloro-2,4-dinitrobenzene. It is highly reactive and serves as a critical intermediate in organic synthesis, particularly in the production of dyes, pharmaceuticals, and agrochemicals. Dinitrochlorobenzene is supplied with rigorous quality control to ensure consistency in reactivity and purity, making it ideal for sensitive chemical processes. Proper handling is essential due to its potential as a skin sensitizer and irritant.

Properties

• CAS Number: 97-00-7
• Complexity: 224
• IUPAC Name: 1-chloro-2,4-dinitro-benzene
• InChI: InChI=1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
• InChI Key: VYZAHLCBVHPDDF-UHFFFAOYSA-N
• LogP: log Kow = 2.17
• Exact Mass: 201.9781343
• Molecular Formula: C6H3ClN2O4
• Molecular Weight: 202.55
• SMILES: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])Cl
• Topological: 91.6
• Monoisotopic Mass: 201.9781343
• Physical Description: 1-chloro-2,4-dinitrobenzene appears as pale yellow needles, almond odor.
• Color/Form: Yellow crystals
• Odor: Almond odor
• Boiling Point: 315 °C
• Melting Point: 52-54 °C
• Flash Point: 382 °F
• Solubility: 13.8 [ug/mL]
• Density: 1.7
• Vapor Density: 6.98
• Vapor Pressure: 0.000085 [mmHg]
• Autoignition Temperature: 432 °C
• Refractive Index: Index of refraction: 1.5857 at 60 °C/D
• Synonyms: 1-chloro-2,4-dinitrobenzene, 2,4-Dinitrochlorobenzene, 97-00-7, Dinitrochlorobenzene, Chlorodinitrobenzene, Benzene, 1-chloro-2,4-dinitro-, 4-Chloro-1,3-dinitrobenzene, 2,4-Dinitrophenyl chloride, Dinitrochlorobenzol, 6-Chloro-1,3-dinitrobenzene, ClDNB, DNPCl, 1-Chlor-2,4-dinitrobenzene, 1-Cloro-2,4-dinitrobenzene, Caswell No. 389C, 1-Chloor-2,4-dinitrobenzeen, Dinitrochlorobenzene (VAN), 1-Chlor-2,4-dinitrobenzol, NSC 6292, CCRIS 1799, UNII-GE3IBT7BMN, HSDB 5306, EINECS 202-551-4, 1-Chloor-2,4-dinitrobenzeen [Dutch], 1-Chloro-2,4-dinitrobenzeen [Dutch], 1-Chloro-2,4-dinitrobenzeen, EPA Pesticide Chemical Code 055102, 1-Cloro-2,4-dinitrobenzene [Italian], DTXSID6020278, AI3-01053, NSC6292, DTXCID00278, 1-chloro-2,4-dinitro benzene, EC 202-551-4, 2,4-DINITROCHLOROBENZENE [MART.], 1-CHLORO-2,4-DINITROBENZENE [MI], 1-CHLORO-2,4-DINITROBENZENE [HSDB], 1-CHLORO-2,4-DINITROBENZENE [WHO-DD], 2,4-DINITROCHLOROBENZENE (MART.), 1-CHLORO-2,4-DINITROBENZEEN (DUTCH), 1-CLORO-2,4-DINITROBENZENE (ITALIAN), 1-CHLORO-2, 4-DINITROBENZENE (DINITROCHLOROBENZENE), 1-CHLORO-2, 4-DINITROBENZENE {DINITROCHLOROBENZENE}, 2,4dinitrochlorobenzene, 1Chlor2,4dinitrobenzol, 1Chlor2,4dinitrobenzene, 1Chloro2,4dinitrobenzol, 1Cloro2,4dinitrobenzene, 2-4 dinitrochlorobenzene, 1,3Dinitro4chlorobenzene, 1Chloor2,4dinitrobenzeen, 1Chloro2,4dinitrobenzeen, 2,4Dinitro1chlorobenzene, 4Chloro1,3dinitrobenzene, 6Chloro1,3dinitrobenzene, 2,4Dinitrophenyl chloride, Benzene, 1chloro2,4dinitro, 1-CHLORODINITROBENZENE, inchi=1/c6h3cln2o4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3, un1577, vyzahlcbvhpddf-uhfffaoysa-n, DNCB, CDNB, 1,3-Dinitro-4-chlorobenzene, 2,4-Dinitro-1-chlorobenzene, 1-Chloro-2,4-dinitrobenzol, 1-chloro-2,4-dinitro-benzene, CHEBI:34718, NSC-6292, 1-CHLORO-2,4-DINITROBENZENE-3,5,6-D3, GE3IBT7BMN, MFCD00007075, CAS-97-00-7, SMR000857169, 2,4-dinitro chlorobenzene, chloro-2,4-dinitrobenzene, 1-Chloro-2,4-dinitrobenzol [German], 2,4-dinitrochlorbenzene, WLN: WNR BG ENW, 2,4-dinitro-chlorobenzene, Epitope ID:110163, 2,4-dinitro-chloro-benzene, 2,4dinitro-1-chlorobenzene, SCHEMBL39251, 2-chloro-1,5-dinitrobenzene, MLS001332459, MLS001332460, BIDD:ER0694, CHEMBL292687, SCHEMBL6047875, SCHEMBL6282528, SCHEMBL11884644, SCHEMBL29105507, HMS2233O04, BCP27853, STR01511, Tox21_201956, Tox21_302802, BBL009322, BDBM50458521, SBB060419, STK387094, 1-Chloro-2,4-dinitrobenzene, 97%, AKOS000118946, 1-Chloro-2,4-dinitrobenzene, ~95%, DB11831, FD46743, 1-Chloro-2,4-dinitrobenzene, >=99%, NCGC00164061-01, NCGC00164061-02, NCGC00164061-03, NCGC00256396-01, NCGC00259505-01, DB-057658, NS00003347, ST50826821, EN300-18084, Q209216, 1-Chloro-2,4-dinitrobenzene, technical grade, 95%, Z57160126, 1-Chloro-2,4-dinitrobenzene 100 microg/mL in Methanol, 3-(3-hydroxy-2-methyl-4-oxo-1-pyridyl)propanoic acid, F1908-0126

Application

Dinitrochlorobenzene is primarily employed as a key reagent in organic synthesis, particularly in nucleophilic aromatic substitution reactions. It is widely used in the manufacture of dyes, explosives, and pharmaceuticals due to its reactive nitro and chloro groups. In immunology, it has been utilized as a hapten to study allergic contact dermatitis. Additionally, it serves as an intermediate in the synthesis of herbicides and other agrochemicals. Researchers also leverage its properties in polymer chemistry and material science applications.

Safety and Hazards

GHS Hazard Statements

• H302: Harmful if swallowed [Warning Acute toxicity, oral]
• H310: Fatal in contact with skin [Danger Acute toxicity, dermal]
• H315: Causes skin irritation [Warning Skin corrosion/irritation]
• H317: May cause an allergic skin reaction [Warning Sensitization, Skin]
• H318: Causes serious eye damage [Danger Serious eye damage/eye irritation]
• H335: May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
• H341: Suspected of causing genetic defects [Warning Germ cell mutagenicity]
• H370: Causes damage to organs [Danger Specific target organ toxicity, single exposure]
• H372: Causes damage to organs through prolonged or repeated exposure [Danger Specific target organ toxicity, repeated exposure]
• H373: May causes damage to organs through prolonged or repeated exposure [Warning Specific target organ toxicity, repeated exposure]
• H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
• H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P203, P260, P261, P262, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P308+P316, P316, P317, P318, P319, P321, P330, P332+P317, P333+P317, P361+P364, P362+P364, P391, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (84.8%)
• Acute Tox. 4 (13.6%)
• Acute Tox. 2 (90.6%)
• Skin Irrit. 2 (92.7%)
• Skin Sens. 1 (90.1%)
• Eye Dam. 1 (92.1%)
• Acute Tox. 3 (84.8%)
• STOT RE 2 (84.8%)
• Aquatic Acute 1 (93.2%)
• Aquatic Chronic 1 (99%)

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