CAS 645-08-9 Isovanillic Acid (HCID 12575)

Overview

3-hydroxy-4-methoxybenzoic acid is a methoxybenzoic acid that is 4-methoxybenzoic acid bearing a hydroxy substituent at position 3. It has a role as an antibacterial agent and a plant metabolite. It is a methoxybenzoic acid and a monohydroxybenzoic acid. It is a conjugate acid of a 3-hydroxy-4-methoxybenzoate.

Names & identifiers

Preferred name: Isovanillic Acid
IUPAC: 3-hydroxy-4-methoxybenzoic acid
English name: 3-Hydroxy-4-methoxybenzoic acid
Molecular formula: C8H8O4
Molecular weight: 168.15

Names & synonyms

3-HYDROXY-4-METHOXYBENZOIC ACIDIsovanillic acid645-08-9Acide isovanillique3-Hydroxy-p-anisic acid3-Hydroxyanisic acidA8D1DUX2PRCHEBI:63798DTXSID40214745RefChem:792443DTXCID70137236211-430-5

Show more names

Diosmin Impurity AAKOS 220-48ThenblueacidIsovanillic aciDiosmin Impurity 1acideisovanilliqueIsovanillicAcid>Diosmin Impurity 10RARECHEM AL BE 0068

Benzoic acid, 3-hydroxy-4-methoxy-MFCD00002507p-Anisic acid, 3-hydroxy-3-Hydroxy-4-methoxy-benzoic acidCHEMBL887004-methoxy-3-oxidanyl-benzoic acid74309-78-7EINECS 211-430-5

Database identifiers

CAS: 645-08-9
PubChem CID: 12575
DTXSID: DTXSID40214745
ChEMBL: CHEMBL88700
ChEBI: CHEBI:63798
UNII: A8D1DUX2PR
EC Number: 211-430-5
Nikkaji: J7.068H

Properties

Computed structural properties

XLogP: 1.4
Topological polar surface area: 66.8 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 168

Experimental & physicochemical properties

Food AdditivesFood

Endocrine DisruptorsPotential endocrine disrupting compound

Physicochemical properties

Melting point: 250 · 250-253 °C(lit.)
Boiling point: 257.07 °C · 257.07°C (rough estimate)
Density: 1.3037 · 1.3037 (rough estimate)
refractive index: 1.509 · 1.5090 (estimate)
storage temp.: Inert atmosphere,Room Temperature
form: Powder
pka: 4.35 · 4.35±0.10(Predicted)
color: Beige to gray-brown
BRN: 2208365 · 2208365
InChI: 1S/C8H8O4/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,9H,1H3,(H,10,11)
InChIKey: LBKFGYZQBSGRHY-UHFFFAOYSA-N
SMILES: COc1ccc(cc1O)C(O)=O
LogP: 1.35 · 1.350 (est)
CAS DataBase Reference: 645 · 645-08-9(CAS DataBase Reference)
EWG's Food Scores: 1 · 1
FDA UNII: 8 D1DUX2PR · A8D1DUX2PR
NIST Chemistry Reference: 3 · 3-Hydroxy-4-methoxybenzoic acid(645-08-9)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
RTECS: 4850000 · BZ4850000
HazardClass: IRRITANT
HS Code: 29189900 · 29189900
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 2 Skin · Eye Irrit. 2Skin Irrit. 2STOT SE 3

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)

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: BZ4850000
hs_code: 29189900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 26-36-37/39
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H315-H319-H335
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P305+P351+P338-P280a-P304+P340-P405-P501a-P264-P280-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313