4-(propan-2-yloxy)benzoic acid

• ChemBase ID: 21742
• Molecular Formular: C10H12O3
• Molecular Mass: 180.20048
• Monoisotopic Mass: 180.07864424
• SMILES: C(=O)(c1ccc(OC(C)C)cc1)O
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)O)C
• InChI: InChI=1S/C10H12O3/c1-7(2)13-9-5-3-8(4-6-9)10(11)12/h3-7H,1-2H3,(H,11,12)
• InChIKey: ZVERWTXKKWSSHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)benzoic acid
• IUPAC Traditional name: 4-isopropoxybenzoic acid
• Synonyms: 4-Isopropoxybenzoic acid; 4-Isopropoxybenzoic acid; 4-(Prop-2-yloxy)benzoic acid; 4-异丙氧苯甲酸; 4-异丙氧基苯甲酸

Database IDs

• CAS Number: 13205-46-4
• EC Number: 236-169-4
• MDL Number: MFCD00044318
• PubChem SID: 160985049; 24862648
• PubChem CID: 72972

CALCULATED PROPERTIES

• Acid pKa: 4.359077
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.077077
• LogD (pH = 7.4): -0.67266655
• Log P: 2.2465405
• Molar Refractivity: 48.9448 cm^3
• Polarizability: 18.860634 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163-167°C; 164-167 °C(lit.); 164-167°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%; 98%; 99%
• Linear Formula: (CH3)2CHOC6H4CO2H
• Classification: Derivatives & analogs of Natural Compounds

DETAILS

Sigma Aldrich - 366382

Packaging
5, 25 g in glass bottle