Basic information
- Standard SMILES
O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1- InChIKey
VYZAHLCBVHPDDF-UHFFFAOYSA-N- Molecular formula
- C6H3ClN2O4
- Average molar mass
- 202.55 g/mol
- Monoisotopic mass
- 201.9781343
Names & identifiers
- Preferred name
- 1-Chloro-2,4-Dinitrobenzene
- IUPAC
- 1-chloro-2,4-dinitrobenzene
- English name
- 2,4-Dinitrochlorobenzene
- Molecular formula
- C6H3ClN2O4
- Molecular weight
- 202.55
Names & synonyms
1-chloro-2,4-dinitrobenzene2,4-Dinitrochlorobenzene97-00-7DinitrochlorobenzeneDNCBCDNB4-Chloro-1,3-dinitrobenzene2,4-Dinitrophenyl chlorideBenzene, 1-chloro-2,4-dinitro-Dinitrochlorobenzol1,3-Dinitro-4-chlorobenzene2,4-Dinitro-1-chlorobenzene
Show more names
CDNBM1-d24DNCBChlorodinitrobenzene2,4-Dinitrochloroben
6-Chloro-1,3-dinitrobenzene1-Chloro-2,4-dinitrobenzol1-Cloro-2,4-dinitrobenzeneNSC-6292DTXSID6020278GE3IBT7BMNCHEBI:347181-Chloro-2,4-dinitrobenzeen
Database identifiers
- CAS
97-00-7- PubChem CID
- 6
- DTXSID
DTXSID6020278- ChEMBL
CHEMBL292687- ChEBI
CHEBI:34718- UNII
- GE3IBT7BMN
- EC Number
- 202-551-4
- Nikkaji
- J3.974H
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 91.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 224
Physicochemical properties
- Melting point
- 48 · 48-50 °C(lit.)
- Boiling point
- 315 °C · 315 °C(lit.)
- Density
- 314 · 314
- bulk density
- 760 kg/m3 · 760kg/m3
- vapor density
- 6.98 · 6.98 (vs air)
- vapor pressure
- 1 hPa · 1 hPa (106 °C)
- refractive index
- 1.5857 · 1.5857
- Flash point
- 367 °F · 367 °F
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- alcohol: very slightly soluble (cold)(lit.)
- form
- Crystalline Mass, Chunks or Crystals and Powder
- color
- Yellow to brown
- Odor
- Almond-like
- explosive limit
- 1.9 · 1.9-22%(V)
- Water Solubility
- insoluble
- Merck
- 14 · 14,2136
- BRN
- 613161 · 613161
- Henry's Law Constant
- 3.5 · 3.5×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020)
- Exposure limits
- 0.6 mg/m3 · PC-TWA: 0.6 mg/m3
- Stability
- Stable. Combustible. Incompatible with strong oxidizing agents, ammonia. Reacts violently with hydrazine hydrate.
- InChI
- 1S/C6H3ClN2O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H
- InChIKey
- VYZAHLCBVHPDDF-UHFFFAOYSA-N
- SMILES
- [O-][N+](=O)c1ccc(Cl)c(c1)[N+]([O-])=O
- LogP
- 2.24 at · 2.24 at 23.3℃ and pH3.5-5.5
- CAS DataBase Reference
- 97 · 97-00-7(CAS DataBase Reference)
- FDA UNII
- 3 IBT7BMN · GE3IBT7BMN
- NIST Chemistry Reference
- 1 · Benzene, 1-chloro-2,4-dinitro-(97-00-7)
- EPA Substance Registry System
- 2 · 2,4-Dinitrochlorobenzene (97-00-7)
- UNSPSC Code
- 12352101 · 12352101
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS06,GHS08,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301+H331-H310-H315-H317-H318-H373-H410
- Precautionary statements
- 262 · P262-P273-P280-P301+P310-P302+P352+P310-P305+P351+P338
- PPE
- 2 · Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- Hazard Codes
- T,N
- Risk Statements
- 23 · 23/24/25-33-50/53-43-41-38
- Safety Statements
- 28 · 28-36/37-45-60-61-28A-24
- RIDADR
- 1577 · UN 1577 6.1/PG II (CHLORODINITROBENZENES, LIQUID)
- WGK Germany
- 2 · 2
- RTECS
- 525000 · CZ0525000
- Autoignition Temperature
- 464 °C · 464 °C
- Hazard Note
- Toxic
- TSCA
- TSCA listed
- HS Code
- 2904 · 2904 99 00
- HazardClass
- 6.1 · 6.1
- PackingGroup
- II
- Storage Class
- 6.1 A · 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- Hazard Classifications
- 2 DermalAcute · Acute Tox. 2 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2Skin Sens. 1
- Hazardous Substances Data
- 97 · 97-00-7(Hazardous Substances Data)
- Toxicity
- 50 orally · LD50 orally in Rabbit: 640 mg/kg LD50 dermal Rabbit 130 mg/kg
- REACH Registrations
- Active
- Limited Quantities
- 0.5 Kg · 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
Safety data
- PPE
- Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
- wgk
- 2
- tsca
- TSCA listed
- rtecs
- CZ0525000
- ridadr
- UN 3441 6.1/PG II (CHLORODINITROBENZENES, SOLID)
- hs_code
- 2904 99 00
- Toxicity
- LD50 orally in Rabbit: 640 mg/kg LD50 dermal Rabbit 130 mg/kg
- risk_code
- 23/24/25-33-50/53-43-41-38
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS06,GHS08,GHS09
- hazard_code
- T,N
- hazard_note
- Toxic
- safety_code
- 28-36/37-45-60-61-28A-24
- hazard_class
- 6.1
- Storage Class
- 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
- packing_group
- II
- Hazard statements
- H301+H331-H310-H315-H317-H318-H373-H410
- Limited Quantities
- 0.5 Kg (solid)
- Excepted Quantities
- Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
- REACH Registrations
- Active
- Hazard Classifications
- Acute Tox. 2 DermalAcute Tox. 4 OralAquatic Acute 1Aquatic Chronic 1Eye Dam. 1Skin Irrit. 2Skin Sens. 1
- Autoignition Temperature
- 464 °C
- Precautionary statements
- P262-P273-P280-P301+P310-P302+P352+P310-P305+P351+P338
- Hazardous Substances Data
- 97-00-7(Hazardous Substances Data)
Chemistry & industry
Applications
Uses1-Chloro-2,4-dinitrobenzene is used as a reagent for the detection and determination of pyridine compounds. It has been used as alkylating agent to evaluate the depletion of intracellular erythrocyte glutathione (GSH). It is an irreversible inhibitor of human thioredoxin reductase.
Uses1-Chloro-2,4-dinitrobenzene is a benzene derivative and is used in biochemical research as a substrate for glutathione S-transferase.
General DescriptionPale yellow needles, almond odor.
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers39 total
广州佳途科技股份有限公司81960175 18933936954 · [email protected]
武汉欣扬瑞和化学科技有限公司153-07155313 15307155313 · [email protected]
Alchemie Shanghai Co.,Ltd.+86-15921545397 · [email protected]
武汉欣扬瑞和化学科技有限公司18171205315; 18171205315 · [email protected]
武汉捷又顺化工科技有限公司18062118104; 18062118104
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艾吉析科技（上海）有限公司17721401538;17717235263 17721401538 · [email protected]
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南雄市普强生物科技有限公司15702096460 13602449734 · [email protected]
武汉弘德悦欣医药科技有限公司027-83850116 18164090116 · [email protected]
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迪印（上海）实业有限公司15921545397 · [email protected]
Zjartspharm Co., Ltd15068876005 · [email protected]
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湖北奕化新材料科技有限公司17754433341 18086038039
南京一览生物科技有限公司13851808754 · [email protected]
广东翁江化学试剂有限公司0751-2815983 13927872582 · [email protected]
DAYANG CHEM (HANGZHOU) CO.,LTD+86-88938639 +86-17705817739 · [email protected]
上海珅桔化工有限公司13167128868 13248068001 · [email protected]
山东宏远化工科技有限公司13561560789
CD Chemical Group Limited+86-13651442114 · [email protected]
陕西缔都化学有限公司17691182729 17392216275 · [email protected]
博煊化学（山东）有限公司17653188518
Additional notes
DefinitionChEBI: 2,4-Dinitrochlorobenzene is a C-nitro compound that is chlorobenzene carrying a nitro substituent at each of the 2- and 4-positions. It has a role as an epitope, an allergen and a sensitiser. It is a C-nitro compound and a member of monochlorobenzenes.
Related reactions
148 records
Linked notes
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