4-Chloro-5-methyl-2-nitrophenol

HCID 23532

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Basic information

CAS: 7147-89-9
Standard SMILES: Cc1cc(O)c([N+](=O)[O-])cc1Cl
InChIKey: JBMGJOKJUYGIJH-UHFFFAOYSA-N
Molecular formula: C7H6ClNO3
Average molar mass: 187.58 g/mol
Monoisotopic mass: 187.00362073

Names & identifiers

Preferred name: 4-Chloro-5-methyl-2-nitrophenol
IUPAC: 4-chloro-5-methyl-2-nitrophenol
English name: 4-CHLORO-6-NITRO-M-CRESOL
Molecular formula: C7H6ClNO3
Molecular weight: 187.58

Names & synonyms

7147-89-94-CHLORO-5-METHYL-2-NITROPHENOL4-Chloro-6-nitro-m-cresol4-Chloro-3-methyl-6-nitrophenolPhenol, 4-chloro-5-methyl-2-nitro-PQ2QEV95F9NSC-284514-Chloro-6-nitro-meta-cresolDTXSID7064572RefChem:98469DTXCID6047026InChI=1/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H

Show more names

4-Chloro-6-nitro-m-cresol >4-CHLORO-6-NITRO-M-CRESOL,99%4-chloro-5-methyl-2-nitro-pheno4-chloro-5-methyl-2-nitrobenzene4-CHLORO-6-NITRO-META-CRESOL, 99%4-chloro-5-methyl-2-nitrophenolate

JBMGJOKJUYGIJH-UHFFFAOYSA-NMFCD00007114m-Cresol, 4-chloro-6-nitro-4-Chloro-5-methyl-2-nitro-phenolNSC28451UNII-PQ2QEV95F9SCHEMBL305329orb1987235

Database identifiers

CAS: 7147-89-9
PubChem CID: 23532
DTXSID: DTXSID7064572
UNII: PQ2QEV95F9
EC Number: 230-461-5
Nikkaji: J60.152G

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 0
Heavy atoms: 12
Formal charge: 0
Complexity: 182

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

LogP2.93

Physicochemical properties

Melting point: 132 · 132-134 °C(lit.)
Boiling point: 276.7 · 276.7±35.0 °C(Predicted)
Density: 1.4219 · 1.4219 (rough estimate)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: RT, stored under nitrogen
pka: 6.51 · 6.51±0.27(Predicted)
form: powder to crystal
color: Light yellow to Amber to Dark green
Henry's Law Constant: 3.6 · 3.6×10-1 mol/(m3Pa) at 25℃, Schwarzenbach et al. (1988)
InChI: 1S/C7H6ClNO3/c1-4-2-7(10)6(9(11)12)3-5(4)8/h2-3,10H,1H3
InChIKey: JBMGJOKJUYGIJH-UHFFFAOYSA-N
SMILES: Cc1cc(O)c(cc1Cl)[N+]([O-])=O
CAS DataBase Reference: 7147 · 7147-89-9(CAS DataBase Reference)
FDA UNII: 2 QEV95F9 · PQ2QEV95F9
EPA Substance Registry System: 4 · Phenol, 4-chloro-5-methyl-2-nitro- (7147-89-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
PPE: 95 · Eyeshields, Gloves, type N95 (US)
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25
WGK Germany: 3 · 3
TSCA: TSCA listed
HS Code: 29089990 · 29089990
Storage Class: 11 · 11 - Combustible Solids

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, 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 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 CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
tsca: TSCA listed
hs_code: 29089990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 24/25
Storage Class: 11 - Combustible Solids
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationPhenol, 4-chloro-5-methyl-2-nitro-: INACTIVE

Applications

Uses4-Chloro-3-methyl-6-nitrophenol was used to evaluate toxicity in Tetrahymena pyriformis by quantitative structure-toxicity relationships-topological substructural molecular design method.