2-hydroxy-3-(propan-2-yl)benzoic acid

• ChemBase ID: 149627
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: CC(C)c1cccc(c1O)C(=O)O
• Canonical SMILES: CC(c1cccc(c1O)C(=O)O)C
• InChI: InChI=1S/C10H12O3/c1-6(2)7-4-3-5-8(9(7)11)10(12)13/h3-6,11H,1-2H3,(H,12,13)
• InChIKey: XGAYQDWZIPRBPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(propan-2-yl)benzoic acid
• IUPAC Traditional name: 2-hydroxy-3-isopropylbenzoic acid
• Synonyms: 3-Isopropylsalicylic acid; 2-Hydroxy-3-isopropylbenzoic acid; 3-异丙基水杨酸; 2-羟基-3-异丙基苯甲酸

Database IDs

• CAS Number: 7053-88-5
• MDL Number: MFCD00075272
• PubChem SID: 162243790; 24861188
• PubChem CID: 201887

CALCULATED PROPERTIES

• Acid pKa: 2.7855027
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5688122
• LogD (pH = 7.4): -0.2728904
• Log P: 3.2222726
• Molar Refractivity: 49.4859 cm^3
• Polarizability: 18.717941 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 73-75 °C(lit.)

Safety Information

• RTECS: VO4378000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... GABRA1(2554)

Product Information

• Purity: 98%
• Linear Formula: (CH3)2CHC6H3(OH)CO2H

DETAILS

Sigma Aldrich - 343668

Packaging
1, 5 g in glass bottle