4-Chloro-3-nitrobenzyl alcohol

HCID 91933

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Basic information

CAS: 55912-20-4
Standard SMILES: O=[N+]([O-])c1cc(CO)ccc1Cl
InChIKey: QLLRQJDSYJIXTN-UHFFFAOYSA-N
Molecular formula: C7H6ClNO3
Average molar mass: 187.58 g/mol
Monoisotopic mass: 187.00362073

Names & identifiers

Preferred name: 4-Chloro-3-nitrobenzyl alcohol
IUPAC: (4-chloro-3-nitrophenyl)methanol
English name: 4-Chloro-3-nitrobenzyl alcohol
Molecular formula: C7H6ClNO3
Molecular weight: 187.58

Names & synonyms

4-Chloro-3-nitrobenzyl alcohol55912-20-44-Chloro-3-nitrobenzenemethanolLXP7XTR3CAEINECS 259-901-4Benzenemethanol, 4-chloro-3-nitro-DTXSID90204515RefChem:521375DTXCID20127006259-901-4(4-Chloro-3-nitrophenyl)methanolMFCD00007086

Show more names

RARECHEM AL BD 01703-Nitro-4-chlorobenzenemethanol4-chloro-3-nitrobenzyl alchohol4-Chloro-3-nitrobenzyl Alcohol >4-Chloro-3-nitrobenzyl alcohol,98%4-CHLORO-3-NITROBENZYL ALCOHOL 98%

3-nitro-4-chlorobenzyl alcoholDAlc2-H_000045(4-chloro-3-nitro-phenyl)-methanolBenzyl alcohol, 4-chloro-:3-nitro-CS-0188367EN300-790334-Chloro-3-nitrobenzylalcoholUNII-LXP7XTR3CA

Database identifiers

CAS: 55912-20-4
PubChem CID: 91933
DTXSID: DTXSID90204515
UNII: LXP7XTR3CA
EC Number: 259-901-4
Nikkaji: J339E

Properties

Computed structural properties

XLogP: 1.5
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: 62 · 62-64 °C(lit.)
Boiling point: 347.6 · 347.6±27.0 °C(Predicted)
Density: 1.476 · 1.476±0.06 g/cm3 (20 ºC 760 Torr)
refractive index: 1.6 · 1.6000 (estimate)
storage temp.: Store at room temperature
pka: 13.43 · 13.43±0.10(Predicted)
form: powder to crystal
color: White to Gray to Brown
CAS DataBase Reference: 55912 · 55912-20-4(CAS DataBase Reference)
FDA UNII: 7 XTR3CA · LXP7XTR3CA
Symbol(GHS): 7 · GHS07,GHS09
Signal word: Warning
Hazard statements: 315 · H315-H317-H319-H335-H411
Precautionary statements: 261 · P261-P273-P280-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-51-43
Safety Statements: 24 · 24/25-36-26-36/37
WGK Germany: 3 · 3
HS Code: 29062990 · 29062990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

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

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.