5-Formyl-2-methoxybenzoic acid

HCID 3926683

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Basic information

CAS: 84923-70-6
Standard SMILES: COc1ccc(C=O)cc1C(=O)O
InChIKey: TTZPGMWNBQKNKX-UHFFFAOYSA-N
Molecular formula: C9H8O4
Average molar mass: 180.16 g/mol
Monoisotopic mass: 180.04225874

Names & identifiers

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

Names & synonyms

5-formyl-2-methoxybenzoic acid84923-70-6DTXSID10398006RefChem:303240DTXCID70348865865-672-72-Methoxy-5-formylbenzoic acidBenzoic acid, 5-formyl-2-methoxy-MFCD014425885-Formyl-2-methoxybenzoicAcidSCHEMBL2934800CS-Z0022

Show more names

5-methanoyl-2-methoxy-benzoic acid_x005f\r5-Formyl-2-methoxybenzoic Acid5-formyl-2-methoxybenzoic acid(SALTDATA: FREE)

AKOS006243108AC-228865-formyl-2-methoxy-benzoic AcidAM90135orb3181253SCHEMBL29956561ALBB-026215SBB017885

Database identifiers

CAS: 84923-70-6
PubChem CID: 3926683
DTXSID: DTXSID10398006
EC Number: 865-672-7

Properties

Computed structural properties

XLogP: 1.1
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

Boiling point: 371.1 · 371.1±27.0 °C(Predicted)
Density: 1.309 · 1.309±0.06 g/cm3 (20 ºC 760 Torr)
storage temp.: Inert atmosphere,Room Temperature
pka: 3.74 · 3.74±0.10(Predicted)
Appearance: White to off-white Solid
InChI: InChI=1S/C9H8O4/c1-13-8-3-2-6(5-10)4-7(8)9(11)12/h2-5H,1H3,(H,11,12)
InChIKey: TTZPGMWNBQKNKX-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C=O)=CC=C1OC
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338
HS Code: 2918999090 · 2918999090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (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.