5-Formyl-2-hydroxy-3-methoxybenzoic acid

HCID 77044

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Basic information

CAS: 3507-08-2
Standard SMILES: COc1cc(C=O)cc(C(=O)O)c1O
InChIKey: YFDQSVBNFNFXGF-UHFFFAOYSA-N
Molecular formula: C9H8O5
Average molar mass: 196.16 g/mol
Monoisotopic mass: 196.03717335

Names & identifiers

Preferred name: 5-Formyl-2-hydroxy-3-methoxybenzoic acid
IUPAC: 5-formyl-2-hydroxy-3-methoxybenzoic acid
English name: 3-Carboxy-4-hydroxy-5-methoxybenzaldehyde
Molecular formula: C9H8O5
Molecular weight: 196.16

Names & synonyms

5-Carboxyvanillin5-formyl-2-hydroxy-3-methoxybenzoic acid3507-08-25-Formyl-3-methoxysalicylic acid3-CARBOXY-4-HYDROXY-5-METHOXYBENZALDEHYDEMFCD000169845-Formyl-o-vanillic acidAKOS0062810383-Methoxy-4-hydroxy-5-carboxybenzaldehydeBenzoic acid, 5-formyl-2-hydroxy-3-methoxy-Isophthalaldehydic acid, 6-hydroxy-5-methoxy-5-(chloromethyl)-2-methylpyrimid

Show more names

2-hydroxy-5-methanoyl-3-methoxy-benzoic acid

HAB6WAR3X55-carboxyvanillin, AldrichCPRSCHEMBL1981806SCHEMBL29954196DTXSID00188574EINECS 222-504-1FC70545AS-84972

Database identifiers

CAS: 3507-08-2
PubChem CID: 77044
DTXSID: DTXSID00188574
UNII: HAB6WAR3X5
EC Number: 222-504-1
Nikkaji: J216.159A

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 83.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 5
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 227

Experimental & physicochemical properties

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 272 °C · 272 °C
Boiling point: 386.9 · 386.9±42.0 °C(Predicted)
Density: 1.441 · 1.441±0.06 g/cm3(Predicted)
storage temp.: -20 °C · -20°C Freezer, Under inert atmosphere
solubility: DMSO (Slightly), Methanol (Slightly, Sonicated)
form: Solid
pka: 2.44 · 2.44±0.14(Predicted)
color: Pale Yellow to Yellow
InChI: 1S/C9H8O5/c1-14-7-3-5(4-10)2-6(8(7)11)9(12)13/h2-4,11H,1H3,(H,12,13)
InChIKey: YFDQSVBNFNFXGF-UHFFFAOYSA-N
SMILES: COc1cc(C=O)cc(C(O)=O)c1O
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 264 · P264-P270-P280-P301+P312-P305+P351+P338-P337+P313
Hazard Codes: Xn
Risk Statements: 22 · 22-36
WGK Germany: 3 · WGK 3
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2

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 · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, 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 CategoriesAcute Tox. 4 (100%)

Safety data

wgk: WGK 3
risk_code: 22-36
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
Storage Class: 11 - Combustible Solids
Hazard statements: H302-H319
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2
Precautionary statements: P264-P270-P280-P301+P312-P305+P351+P338-P337+P313

Chemistry & industry

Applications

Uses5-Carboxyvanillin can be used for unit dose detergents with separately packaged bluing agent precursors.

Suppliers12 total

上海康恩博医药科技有限公司（科小研试剂）400-1388-521 17510465506 · [email protected]

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]

江苏南创化学与生命健康研究院有限公司15720605021 · [email protected]

Alfa Chemistry+1-5166625404 · [email protected]

艾吉析科技（上海）有限公司17717235263 17717235263 · [email protected]

Related reactions

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Compound notes

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