3-Chloro-4-nitrophenol

HCID 10283

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 491-11-2
Standard SMILES: O=[N+]([O-])c1ccc(O)cc1Cl
InChIKey: DKTRZBWXGOPYIX-UHFFFAOYSA-N
Molecular formula: C6H4ClNO3
Average molar mass: 173.55 g/mol
Monoisotopic mass: 172.98797067

Names & identifiers

Preferred name: 3-Chloro-4-nitrophenol
IUPAC: 3-chloro-4-nitrophenol
English name: 3-chloro-4-nitrophenol
Molecular formula: C6H4ClNO3
Molecular weight: 173.55

Names & synonyms

3-CHLORO-4-NITROPHENOLPhenol, 3-chloro-4-nitro-BRN 1950821EINECS 207-730-0DTXSID30754164-06-00-01357 (Beilstein Handbook Reference)RefChem:93451DTXCID1040665207-730-0DKTRZBWXGOPYIX-UHFFFAOYSA-N491-11-22-Chloro-4-hydroxynitrobenzene

Show more names

Lenvatinib Impurity 443-chloro-4-nitrophenol CAS NO.491-11-2

MFCD004660904-nitro-3-chlorophenol3-Chlor-4-nitrophenol3-Chloro 4-nitrophenolVFG7H7L4GQSCHEMBL1551981SCHEMBL10521677SCHEMBL30923019

Database identifiers

CAS: 491-11-2
PubChem CID: 10283
DTXSID: DTXSID3075416
UNII: VFG7H7L4GQ
EC Number: 207-730-0
Nikkaji: J53.748I

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 11
Formal charge: 0
Complexity: 158

Physicochemical properties

Melting point: 120 · 120-121℃
Boiling point: 330.5 · 330.5±27.0 °C(Predicted)
Density: 1.554 · 1.554
storage temp.: Sealed in dry,Room Temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Solid
pka: 6.32 · 6.32±0.10(Predicted)
color: Pale Yellow to Light Beige
EPA Substance Registry System: 3 · Phenol, 3-chloro-4-nitro- (491-11-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 319 · H319-H315-H302-H335
Precautionary statements: 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
HS Code: 2908990000 · 2908990000

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 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 (50%)

Safety data

hs_code: 2908990000
Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H319-H315-H302-H335
Precautionary statements: P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P

Chemistry & industry

Applications

Uses3-Chloro-4-nitrophenol was used as a reactant in the synthetic preparation of highly potent BTK and JAK3 dual inhibitors and it may also have antifungal activity.