4-Nitrobenzyl alcohol
Basic information
- CAS
51546-73-7- Standard SMILES
O=[N+]([O-])c1ccc(CO)cc1- InChIKey
JKTYGPATCNUWKN-UHFFFAOYSA-N- Molecular formula
- C7H7NO3
- Average molar mass
- 153.14 g/mol
- Monoisotopic mass
- 153.04259309
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-Benzyl alcohol, p-nitro-p-(Hydroxymethyl)nitrobenzeneDTXSID105229886BTJ68Y9MCHEBI:41214NSC-5389
Show more names
Benzenemethanol, 4-nitro-, radical ion(1-) (9CI)
DTXCID5030870RefChem:525937210-611-64-nitrobenzylalcoholPARANITROBENZYL ALCOHOLMFCD000073761-(Hydroxymethyl)-4-nitrobenzene(4-Nitro-phenyl)-methanol
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
- Formal charge
- 0
- Complexity
- 135
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Nitros, Aromatic
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP1.31
Vapor Pressure0.0000858 [mmHg]
Physical DescriptionYellow or tan powder; [Alfa Aesar MSDS]
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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
Related reactions
115 records
Compound notes
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