4-hydroxy-3,5-dimethylbenzoic acid

• ChemBase ID: 295272
• Molecular Formular: C9H10O3
• Molecular Mass: 166.1739
• Monoisotopic Mass: 166.06299418
• SMILES: Cc1cc(cc(c1O)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc(C)c(c(c1)C)O
• InChI: InChI=1S/C9H10O3/c1-5-3-7(9(11)12)4-6(2)8(5)10/h3-4,10H,1-2H3,(H,11,12)
• InChIKey: OMNHTTWQSSUZHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-3,5-dimethylbenzoic acid
• IUPAC Traditional name: 4-hydroxy-3,5-dimethylbenzoic acid
• Synonyms: 3,5-Dimethyl-4-hydroxybenzoic acid; 4-Hydroxy-3,5-dimethylbenzoic acid; 4-羟基-3,5-二甲基苯甲酸

Database IDs

• CAS Number: 4919-37-3
• MDL Number: MFCD00016536
• Beilstein Number: 2576289
• PubChem SID: 180680803
• PubChem CID: 138387

CALCULATED PROPERTIES

• Acid pKa: 4.386614
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2101535
• LogD (pH = 7.4): -0.54460096
• Log P: 2.3541062
• Molar Refractivity: 45.3775 cm^3
• Polarizability: 16.809734 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 221-226°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%