3-Hydroxy-4-methylbenzoic acid

HCID 68512

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 586-30-1
Standard SMILES: Cc1ccc(C(=O)O)cc1O
InChIKey: ZQLCWPXBHUALQC-UHFFFAOYSA-N
Molecular formula: C8H8O3
Average molar mass: 152.15 g/mol
Monoisotopic mass: 152.04734412

Names & identifiers

Preferred name: 3-Hydroxy-4-methylbenzoic acid
IUPAC: 3-hydroxy-4-methylbenzoic acid
English name: 3-Hydroxy-4-methylbenzoic acid
Molecular formula: C8H8O3
Molecular weight: 152.15

Names & synonyms

3-Hydroxy-4-methylbenzoic acid586-30-13-Hydroxy-p-toluic acid3,4-Cresotic acid9TFP4SJ9ZT4-methyl-3-hydroxybenzoic acidEINECS 209-571-2NSC-67717NSC-75850DTXSID40207319NSC 67717NSC 75850

Show more names

3-Hydroxy-p-toluylsure5-Carboxy-2-methylphenol3-Hydroxy-4-methylbenzoic4-Carboxy-2-hydroxytolueneMethyl Hydroxybenzoic Acid3-HYDROXY-P-TOLUIC ACID 98+%

3-hydroxy-4-methylbenzoateRefChem:94167DTXCID90129810209-571-2InChI=1/C8H8O3/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4,9H,1H3,(H,10,11ZQLCWPXBHUALQC-UHFFFAOYSA-N3-Hydroxy-4-methyl-benzoic acidBenzoic acid, 3-hydroxy-4-methyl-

Database identifiers

CAS: 586-30-1
PubChem CID: 68512
DTXSID: DTXSID40207319
UNII: 9TFP4SJ9ZT
EC Number: 209-571-2
Nikkaji: J95.432B

Properties

Computed structural properties

XLogP: 1.5
Topological polar surface area: 57.5 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 155

Physicochemical properties

Melting point: 205 · 205-210 °C(lit.)
Boiling point: 234.6 °C · 234.6°C (rough estimate)
Density: 1.2143 · 1.2143 (rough estimate)
refractive index: 1.4447 · 1.4447 (estimate)
storage temp.: Inert atmosphere,Room Temperature
pka: 4.25 · 4.25±0.10(Predicted)
form: powder to crystal
color: White to Light yellow to Light orange
Water Solubility: 43.5 g/L · 43.5g/L(100 ºC)
BRN: 1936497 · 1936497
CAS DataBase Reference: 586 · 586-30-1(CAS DataBase Reference)
FDA UNII: 9 TFP4SJ9ZT · 9TFP4SJ9ZT
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P264-P271-P280-P302+P352-P305+P351+P338
Hazard Codes: Xi,C
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 1 · 1
HazardClass: IRRITANT
HS Code: 29182990 · 29182990

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (94.2%): 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 52 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (94.2%)

Safety data

wgk: 1
hs_code: 29182990
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,C
safety_code: 26-36-37/39
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P264-P271-P280-P302+P352-P305+P351+P338

Chemistry & industry

Applications

UsesMethyl Hydroxybenzoic Acid is also used in the preparation of a potent tie-2 kinase inhibitor in the inhibition of angiogenesis and tumor suppression. Used in the preparation of inhibitors of phosphatine kinases.