CAS 4785-56-2 2-Formyl-5-methoxybenzoic acid (HCID 7176205)

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Basic information

CAS: 4785-56-2
Standard SMILES: COc1ccc(C=O)c(C(=O)O)c1
InChIKey: LMWSIQGMRIVDCJ-UHFFFAOYSA-N
Molecular formula: C9H8O4
Average molar mass: 180.16 g/mol
Monoisotopic mass: 180.04225874

Names & identifiers

Preferred name: 2-Formyl-5-methoxybenzoic acid
IUPAC: 2-formyl-5-methoxybenzoic acid
English name: 2-Formyl-5-methoxy-benzoic acid
Molecular formula: C9H8O4
Molecular weight: 180.16

Names & synonyms

2-formyl-5-methoxybenzoic acidRefChem:472699826-879-84785-56-22-formyl-5-methoxy-benzoic Acid2-carboxy-4-methoxybenzaldehydeMFCD067396035-methoxyphthalaldehydic acid2-formyl-5-methoxybenzoicacidSCHEMBL548189SCHEMBL29955976DTXSID40428345

Show more names

LMWSIQGMRIVDCJ-UHFFFAOYSA-N2- carboxy -4- methoxybenzaldehydeBenzoic acid, 2-formyl-5-methoxy-AKOS005209320AT14868BS-43793DA-42352SY320415

Database identifiers

CAS: 4785-56-2
PubChem CID: 7176205
DTXSID: DTXSID40428345
EC Number: 826-879-8
Nikkaji: J2.245.229K

Properties

Computed structural properties

XLogP: 0.9
Topological polar surface area: 63.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 3
Heavy atoms: 13
Formal charge: 0
Complexity: 202

Physicochemical properties

Melting point: 144 °C · 144 °C(Solv: water (7732-18-5))
Boiling point: 377 · 377.0±27.0 °C(Predicted)
Density: 1.309 · 1.309±0.06 g/cm3(Predicted)
pka: 4.45 · 4.45±0.10(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, 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 information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H315-H319
Precautionary statements: P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313