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Basic information
- CAS
20352-84-5- Standard SMILES
N#Cc1cc([N+](=O)[O-])cc(Cl)c1N- InChIKey
XVYNBLCPQVDRCH-UHFFFAOYSA-N- Molecular formula
- C7H4ClN3O2
- Average molar mass
- 197.58 g/mol
- Monoisotopic mass
- 196.99920405
Names & identifiers
- Preferred name
- Benzonitrile, 2-amino-3-chloro-5-nitro-
- IUPAC
- 2-amino-3-chloro-5-nitrobenzonitrile
- English name
- 2-Amino-3-chloro-5-nitrobenzonitrile
- Molecular formula
- C7H4ClN3O2
- Molecular weight
- 197.58
Names & synonyms
2-Amino-3-chloro-5-nitrobenzonitrileBenzonitrile, 2-amino-3-chloro-5-nitro-EINECS 243-760-0DTXSID4066599RefChem:118517DTXCID0036269243-760-020352-84-5MFCD001269572-amino-3-chloro-5-nitro-benzonitrile2-amino-3-chloro-5-nitrobenzenecarbonitrile6-chloro-2-cyano-4-nitroaniline
Show more names
TIMTEC-BB SBB0035692-Chloro-4-nitro-6-cyanoaniline2-CYANO-6-CHLORO-4-NITROANILINE2-CYANO-4-NITRO-6-CHLORO ANILINE2-Cyanogen-4-Nitro-6-Bromoaniline2-Amino-3-chloro-5-nitrobenzonitri2-AMINO-3-CHLORO-5-NITROBENZONTRILE2-amino-3-chloro-5-nitro-benzonitril
SCHEMBL217091SCHEMBL30539734AC1522SBB003569AKOS003614330AC-3309FA38399AS-10951
Database identifiers
- CAS
20352-84-5- PubChem CID
- 88504
- DTXSID
Properties
Computed structural propertiesFilling in
- XLogP
- 2
- Topological polar surface area
- 95.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 13
- Formal charge
- 0
- Complexity
- 256
Physicochemical properties
- Melting point
- 183 · 183-187 °C(lit.)
- Boiling point
- 353.4 · 353.4±42.0 °C(Predicted)
- Density
- 1.7963 · 1.7963 (rough estimate)
- refractive index
- 1.5557 · 1.5557 (estimate)
- form
- solid
- pka
- -4.1 · -4.10±0.20(Predicted)
- InChI
- 1S/C7H4ClN3O2/c8-6-2-5(11(12)13)1-4(3-9)7(6)10/h1-2H,10H2
- InChIKey
- XVYNBLCPQVDRCH-UHFFFAOYSA-N
- SMILES
- Nc1c(Cl)cc(cc1C#N)[N+]([O-])=O
- CAS DataBase Reference
- 20352 · 20352-84-5(CAS DataBase Reference)
- EPA Substance Registry System
- 2 · Benzonitrile, 2-amino-3-chloro-5-nitro- (20352-84-5)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
P261, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P317, P321, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Faceshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29269095
- risk_code
- 20/21-36-43-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37-37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H312+H332-H317-H319
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationEye Irrit. 2Skin Sens. 1
- Precautionary statements
- P261-P264-P280-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzonitrile, 2-amino-3-chloro-5-nitro-: ACTIVE
Applications
Uses2-Amino-3-chloro-5-nitrobenzonitrile is used as an intermediate for disperse dyes.
Upstream & downstream products
Downstream products
Suppliers100 total
郑州阿尔法化工有限公司+86-18530059196 · [email protected]
山东旭晨化工科技有限公司0533-15715337262 15715337262 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]
上海莉凯化工技术有限公司16628776521 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
爱斯特（成都）生物制药股份有限公司+86-28-85122536 85324413 · [email protected]
Related reactions
9 records
Compound notes
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