2-(Chloromethyl)-4-nitrophenol

HCID 76305

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Basic information

CAS: 2973-19-5
Standard SMILES: O=[N+]([O-])c1ccc(O)c(CCl)c1
InChIKey: PJNPZIYGODMAQE-UHFFFAOYSA-N
Molecular formula: C7H6ClNO3
Average molar mass: 187.58 g/mol
Monoisotopic mass: 187.00362073

Names & identifiers

Preferred name: 2-(Chloromethyl)-4-nitrophenol
IUPAC: 2-(chloromethyl)-4-nitrophenol
English name: 2-CHLOROMETHYL-4-NITROPHENOL
Molecular formula: C7H6ClNO3
Molecular weight: 187.58

Names & synonyms

2-(Chloromethyl)-4-nitrophenol2973-19-5Phenol, 2-(chloromethyl)-4-nitro-2-hydroxy-5-nitrobenzyl chloridealpha-Chloro-4-nitro-o-cresol74PC7TJ1MINSC-541NSC-128135DTXSID40183886NSC 541NSC 128135RefChem:84633

Show more names

AKOS BBS-00003847TIMTEC-BB SBB006782-Chloro-4-nitro-o-cresolA-CHLORO-P-NITRO-O-CRESOLALPHA-CHLORO-P-NITRO-O-CRESOL2-Hidroxi-5-nitrobenzilclorura2-(chloromethyl)-4-nitro-pheno2-Hydroxy-5-nitrobenzylchloride

DTXCID80106377InChI=1/C7H6ClNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2-Chloromethyl-4-nitrophenolMFCD000073412-(chloromethyl)-4-nitro-phenol2-(Chloromethyl)-4-nitrophenol;2-(Chloromethyl)-4-nitrophenol; 2-Hydroxy-5-nitrobenzyl chloride; NSC 128135; NSC 541EINECS 221-012-4

Database identifiers

CAS: 2973-19-5
PubChem CID: 76305
DTXSID: DTXSID40183886
UNII: 74PC7TJ1MI
EC Number: 221-012-4
Nikkaji: J27.336H

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 66.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 171

Physicochemical properties

Melting point: 128 °C · 128 °C (dec.)(lit.)
Boiling point: 373.4 · 373.4±32.0 °C(Predicted)
Density: 1.472 · 1.472±0.06 g/cm3(Predicted)
solubility: soluble in Dichloromethane
form: Solid
pka: 6.27 · 6.27±0.30(Predicted)
color: Off-White
InChI: 1S/C7H6ClNO3/c8-4-5-3-6(9(11)12)1-2-7(5)10/h1-3,10H,4H2
InChIKey: PJNPZIYGODMAQE-UHFFFAOYSA-N
SMILES: Oc1ccc(cc1CCl)[N+]([O-])=O
CAS DataBase Reference: 2973 · 2973-19-5(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 74 PC7TJ1MI · 74PC7TJ1MI
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
PPE: 3 · Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-28-36/37/39-45
RIDADR: 3261 · UN 3261 8/PG 2
WGK Germany: 3 · 3
RTECS: 5060000 · SK5060000
HazardClass: IRRITANT
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B
Toxicity: 50 · rat,LD50,intraperitoneal,250mg/kg (250mg/kg),Revista de Chimie Vol. 30, Pg. 1073, 1979.

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
rtecs: SK5060000
ridadr: UN 3261 8/PG 2
Toxicity: rat,LD50,intraperitoneal,250mg/kg (250mg/kg),Revista de Chimie Vol. 30, Pg. 1073, 1979.
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-28-36/37/39-45
hazard_class: IRRITANT
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363