Methyl 2-formylbenzoate

HCID 243003CAS 4122-56-9

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccccc1C=O
InChIKey: YRMODRRGEUGHTF-UHFFFAOYSA-N
Molecular formula: C9H8O3
Average molar mass: 164.16 g/mol
Monoisotopic mass: 164.04734412

Overview

Methyl 2-formylbenzoate has been reported in Streptomyces xiamenensis with data available.

Names & identifiers

Preferred name: Methyl 2-formylbenzoate
IUPAC: methyl 2-formylbenzoate
English name: Methyl 2-formylbenzoate
Molecular formula: C9H8O3
Molecular weight: 164.16

Names & synonyms

Methyl 2-formylbenzoate4122-56-92-CarbomethoxybenzaldehydeMethyl o-formylbenzoatePhthalaldehydic acid, methyl esterBenzoic acid, 2-formyl-, methyl esterDTXSID60961507RefChem:157336Methyl 2-formylbenzoic acidDTXCID701389331802-108-0YRMODRRGEUGHTF-UHFFFAOYSA-N

Show more names

2-aldehydeylmethyl benzoateMethyl 2-formylbenzoate ,97%2-FORMYLBENZOICACIDMETHYLESTERPhthalaldehydic acid methyl esterBenzoicacid,2-formyl-,methylesterMETHYL 2-FORMYLBENZENECARBOXYLATE

MFCD002042312-formylbenzoic acid methyl ester2-(Methoxycarbonyl)benzaldehydeCL8542NSC-52152AKOS001111170CS-W004677SY012783

Database identifiers

CAS: 4122-56-9
PubChem CID: 243003
DTXSID: DTXSID60961507
UNII: P9JT9BVR5L
EC Number: 802-108-0
Nikkaji: J101.519B

Properties

Computed structural properties

XLogP: 1.2
Topological polar surface area: 43.4 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 177

Physicochemical properties

Melting point: 50 °C · 50 °C
Boiling point: 88 °C · 88 °C
Density: 1.181 · 1.181±0.06 g/cm3(Predicted)
refractive index: 1.5411 · 1.5411
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
form: semi-solid
color: Colourless
InChI: 1S/C9H8O3/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-6H,1H3
InChIKey: YRMODRRGEUGHTF-UHFFFAOYSA-N
SMILES: O=C(OC)C(C=CC=C1)=C1C=O
CAS DataBase Reference: 4122 · 4122-56-9(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302+H312+H332-H315-H319-H335
Precautionary statements: 280 · P280
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38-20/21/22
Safety Statements: 24 · 24/25-36/37/39-26
WGK Germany: 3 · WGK 3
HazardClass: IRRITANT
HS Code: 29183000 · 29183000
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (25%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, 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 16 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.