2-Chloro-5-nitrobenzonitrile (HCID 85504)

Names & identifiers

Preferred name: 2-Chloro-5-nitrobenzonitrile
IUPAC: 2-chloro-5-nitrobenzonitrile
English name: 2-Chloro-5-nitrobenzonitrile
Molecular formula: C7H3ClN2O2
Molecular weight: 182.56

Names & synonyms

2-Chloro-5-nitrobenzonitrileBenzonitrile, 2-chloro-5-nitro-5-Nitro-2-chlorobenzonitrile2-Chlor-5-nitrobenzonitril [German]2-Chlor-5-nitrobenzonitrilEINECS 240-643-66-Chloro-3-nitrobenzonitrileNSC 289732-Chloro-5-nitrobenzenenitrileDTXSID70937137RefChem:86309DTXCID101365715

Show more names

2-chlor-5-nitrobenzonitrile4-Chloro-3-cyanonitrobenzene2-chloro-5-nitro-benzonitril4-Chloro-3-cyano-1-nitrobenzene1-CHLORO-2-CYANO-4-NITROBENZENE

240-643-6ZGILLTVEEBNDOB-UHFFFAOYSA-N16588-02-611588-02-6MFCD000072922-Chloro-5-nitro-benzonitrile2-chloro-5-nitrobenzonitrilCHEMBL52706

Database identifiers

CAS: 16588-02-6
PubChem CID: 85504
DTXSID: DTXSID70937137
ChEMBL: CHEMBL52706
EC Number: 240-643-6
Nikkaji: J30.861G

Properties

Computed structural properties

XLogP: 2.2
Topological polar surface area: 69.6 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 229

Physicochemical properties

Melting point: 105 · 105-107 °C (lit.)
Boiling point: 122 °C · 122 °C / 0.6mmHg
Density: 1.6133 · 1.6133 (rough estimate)
refractive index: 1.5557 · 1.5557 (estimate)
storage temp.: Sealed in dry,Room Temperature
form: powder to crystal
color: White to Orange to Green
BRN: 1818642 · 1818642
InChI: InChI=1S/C7H3ClN2O2/c8-7-2-1-6(10(11)12)3-5(7)4-9/h1-3H
InChIKey: ZGILLTVEEBNDOB-UHFFFAOYSA-N
SMILES: C(#N)C1=CC([N+]([O-])=O)=CC=C1Cl
CAS DataBase Reference: 16588 · 16588-02-6(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 312 · H312+H332-H315-H319-H335
Precautionary statements: 261 · P261-P264-P280-P302+P352+P312-P304+P340+P312-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 20 · 20/21/22-36/37/38
Safety Statements: 26 · 26-37/39-36
RIDADR: 3276 · 3276
WGK Germany: 3 · 3
RTECS: 3040000 · DI3040000
HazardClass: IRRITANT
HS Code: 29269090 · 29269090
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 DermalEye · Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H312 (87%): Harmful in contact with skin [Warning Acute toxicity, dermal]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (87%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: DI3040000
ridadr: 3276
hs_code: 29269090
risk_code: 20/21/22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-37/39-36
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H312+H332-H315-H319-H335
Hazard Classifications: Acute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P280-P302+P352+P312-P304+P340+P312-P305+P351+P338

Chemistry & industry

Applications

Uses2-Chloro-5-nitrobenzonitrile was used in online detection of rat glutathione S-transferase P1-specific inhibitors by high-resolution screening technology.

General Description2-Chloro-5-nitrobenzonitrile effectively conjugates with rat glutathione S-transferase (GST) isoenzymes and is an alternative model substrate in GST-research.