4-Nitrobenzyl alcohol

HCID 69275CAS 51546-73-7
Substructure searchFind similar structures

Basic information

Standard SMILES
O=[N+]([O-])c1ccc(CO)cc1
InChIKey
JKTYGPATCNUWKN-UHFFFAOYSA-N
Molecular formula
C7H7NO3
Average molar mass
153.14 g/mol
Monoisotopic mass
153.04259308

Overview

4-nitrobenzyl alcohol is a member of the class of benzyl alcohols that is benzyl alcohol substituted at the para-position by a nitro group. It has a role as a xenobiotic metabolite. It is a member of benzyl alcohols and a C-nitro compound.

Names & identifiers

Preferred name
4-Nitrobenzyl alcohol
IUPAC
(4-nitrophenyl)methanol
English name
Benzenemethanol, 4-nitro-, radical ion(1-) (9CI)
Molecular formula
C7H7NO3
Molecular weight
153.14

Names & synonyms

4-Nitrobenzyl alcohol619-73-8(4-Nitrophenyl)methanolp-Nitrobenzyl alcohol4-NitrobenzenemethanolBenzenemethanol, 4-nitro-p-(Hydroxymethyl)nitrobenzeneBenzyl alcohol, p-nitro-DTXSID105229886BTJ68Y9MCHEBI:41214NSC-5389
Show more names
Benzenemethanol, 4-nitro-, radical ion(1-) (9CI)
DTXCID5030870RefChem:525937210-611-64-nitrobenzylalcoholPARANITROBENZYL ALCOHOLMFCD00007376(4-Nitro-phenyl)-methanol1-(Hydroxymethyl)-4-nitrobenzene

Database identifiers

CAS
51546-73-7、619-73-8
PubChem CID
69275
DTXSID
DTXSID1052298
ChEMBL
CHEMBL153580
ChEBI
CHEBI:41214
UNII
86BTJ68Y9M
EC Number
210-611-6
Nikkaji
J28.535H

Properties

Computed structural properties

XLogP
1.3
Topological polar surface area
66.1 Ų
Hydrogen bond donors
1
Hydrogen bond acceptors
3
Rotatable bonds
1
Heavy atoms
11

Experimental & physicochemical properties

Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
Vapor Pressure0.0000858 [mmHg]
Physical DescriptionYellow or tan powder; [Alfa Aesar MSDS]

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 3.8% (2 of 53) of reports.

Warning

H302 (86.8%): 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 53 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory InformationBenzenemethanol, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Nitrobenzene.
Hazard Classes and CategoriesAcute Tox. 4 (86.8%)

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzenemethanol, 4-nitro-: ACTIVE

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
新乡市巨源生物科技有限公司373-5071400 13937360405 · [email protected]
山东德信精细化工有限公司18553366272

Related reactions

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Linked notes

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