Basic information
- CAS
4457-41-4- Standard SMILES
O=C(OCc1ccc([N+](=O)[O-])cc1)c1ccccc1- InChIKey
CRTADXBPEXSZLH-UHFFFAOYSA-N- Molecular formula
- C14H11NO4
- Average molar mass
- 257.24 g/mol
- Monoisotopic mass
- 257.06880783
Names & identifiers
- Preferred name
- Benzyl alcohol, p-nitro-, benzoate
- IUPAC
- (4-nitrophenyl)methyl benzoate
- English name
- (4-nitrophenyl)methyl benzoate
- Molecular formula
- C14H11NO4
- Molecular weight
- 257.24144
Names & synonyms
Benzyl alcohol, p-nitro-, benzoateRefChem:566725635-188-9p-Nitrobenzyl benzoate4-Nitrobenzyl benzoate(4-nitrophenyl)methyl benzoate4457-41-4Benzenemethanol, 4-nitro-, benzoate (ester)2INN7JCA39CHEMBL356869NSC-130934p-Nitrobenzyl alcohol benzoate
Show more names
4-Nitrobenzenemethanol butyrateCCRIS 7964UNII-2INN7JCA39SCHEMBL5719541SCHEMBL8358751DTXSID50196225CRTADXBPEXSZLH-UHFFFAOYSA-NBenzoic acid 4-nitro-benzyl ester
Database identifiers
- CAS
4457-41-4- PubChem CID
- 97533
- DTXSID
DTXSID50196225- ChEMBL
CHEMBL356869- UNII
- 2INN7JCA39
- EC Number
- 635-188-9
- Nikkaji
- J475.472G
Properties
Computed structural properties
- XLogP
- 3.8
- Topological polar surface area
- 72.1 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 312
Physicochemical properties
- FDA UNII
- 2 INN7JCA39 · 2INN7JCA39
- Symbol(GHS)
- 9 · GHS09
- Signal word
- Warning
- Hazard statements
- 400 · H400
- Precautionary statements
- 273 · P273-P391-P501
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
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 1 notifications to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Hazard statements
- H400
- Precautionary statements
- P273-P391-P501
Chemistry & industry
Suppliers1 total
西格玛奥德里奇（上海）贸易有限公司21-20338288 · [email protected]
Related reactions
2 records
Compound notes
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