3-[4-(propan-2-yl)phenyl]prop-2-enoic acid

• ChemBase ID: 44269
• Molecular Formular: C12H14O2
• Molecular Mass: 190.23836
• Monoisotopic Mass: 190.09937969
• SMILES: C(=O)(/C=C/c1ccc(cc1)C(C)C)O
• Canonical SMILES: CC(c1ccc(cc1)/C=C/C(=O)O)C
• InChI: InChI=1S/C12H14O2/c1-9(2)11-6-3-10(4-7-11)5-8-12(13)14/h3-9H,1-2H3,(H,13,14)/b8-5+
• InChIKey: SJDOOXOUSJDYFE-VMPITWQZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]prop-2-enoic acid; (2E)-3-[4-(propan-2-yl)phenyl]prop-2-enoic acid
• IUPAC Traditional name: 3-(4-isopropylphenyl)prop-2-enoic acid; (2E)-3-(4-isopropylphenyl)prop-2-enoic acid
• Synonyms: 4-Isopropylcinnamic acid 98%; 3-(4-Isopropylphenyl)acrylic acid; 4-Isopropylcinnamic acid, predominantly trans; (E)-3-(4-isopropylphenyl)acrylic acid; 4-异丙基肉桂酸, 主要为反式

Database IDs

• CAS Number: 3368-21-6; 116373-36-5
• EC Number: 222-138-2
• MDL Number: MFCD00016544; MFCD02572019
• Beilstein Number: 2046679
• PubChem SID: 162049032
• PubChem CID: 719753

CALCULATED PROPERTIES

• Acid pKa: 4.7431307
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.5549068
• LogD (pH = 7.4): 0.7779181
• Log P: 3.3810954
• Molar Refractivity: 57.2507 cm^3
• Polarizability: 21.63969 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151 - 153°C; 157-159°C; 157-161°C
• Hydrophobicity(logP): 3.666

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• 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

Product Information

• Purity: >95%; 95%; 98+%