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HuagongsheHuagongshe Chemistry Print Report · For research reference only
HCID 10537045Generated: October 23, 2026

Benzenepropanoic acid, b-(nitromethyl)-, methyl ester

methyl 4-nitro-3-phenylbutanoate · β-(Nitromethyl)benzenepropanoic Acid Methyl Ester · Benzenepropanoic acid, β-(nitromethyl)-, methyl ester · β-(Nitromethyl)benzenepropanoic Acid Methyl Ester, CAS 34687-03-1

https://huagongshe.com/en/chemical/10537045

Benzenepropanoic acid, b-(nitromethyl)-, methyl ester molecular structure

Identifiers & Physical Properties

CAS No.34687-03-1
Molecular formulaC11H13NO4
Average molar mass223.22 g/mol
SMILESCOC(=O)CC(C[N+](=O)[O-])c1ccccc1
InChIKeyZJFQGMLHRHGKEV-UHFFFAOYSA-N
PubChem CID10537045
EC No.696-117-5

Chemical & Physical Properties

XLogP1.6
Topological polar surface area72.1
Hydrogen bond donors0
Hydrogen bond acceptors4
Rotatable bonds5
Heavy atoms16
Formal charge0
Complexity243
Melting point37 °C
Boiling point346.0±35.0 °C(Predicted)
Density1.182±0.06 g/cm3(Predicted)
SolubilityChloroform, DCM, DMSO, Ethyl Acetate
pKa (acidity coefficient)7.83±0.38(Predicted)
GHS pictogramGHS07
Signal wordWarning
GHS hazard statementsH302-H335-H315-H319
GHS precautionary statementsP264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Safety & Regulations

GHS classificationWarningH302 (100%): 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)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Signal wordWarning
GHS pictogramGHS07
GHS hazard statementsH302-H335-H315-H319
GHS precautionary statementsP264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501

Applications & Uses

Uses

β-(Nitromethyl)benzenepropanoic Acid Methyl Ester is an intermediate in the synthesis of Carphedone (C184315), a GABA derivative that exhibited apparent immunocorrection properties during immunosuppression induced by cyclophosphamide.