2-methyl-3-phenylpropanoic acid

• ChemBase ID: 148350
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: CC(Cc1ccccc1)C(=O)O
• Canonical SMILES: CC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C10H12O2/c1-8(10(11)12)7-9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,11,12)
• InChIKey: MCIIDRLDHRQKPH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-phenylpropanoic acid
• IUPAC Traditional name: 2-methyl-3-phenylpropanoic acid
• Synonyms: α-Methylhydrocinnamic acid; 2-methyl-3-phenylpropanoic acid; α-甲基氢肉桂酸

Database IDs

• CAS Number: 1009-67-2
• MDL Number: MFCD00192301
• PubChem SID: 162242526; 24864386
• PubChem CID: 99862

CALCULATED PROPERTIES

• Acid pKa: 4.7583966
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7852927
• LogD (pH = 7.4): 0.008826311
• Log P: 2.5985491
• Molar Refractivity: 46.5411 cm^3
• Polarizability: 18.20078 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39 - 41°C; 39-41 °C(lit.)
• Boiling Point: 167-168 °C/23 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.065 g/mL at 25 °C(lit.)
• Hydrophobicity(logP): 2.432

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 95%; 98%
• Linear Formula: C6H5CH2CH(CH3)CO2H

DETAILS

Sigma Aldrich - 391522

Packaging
5 g in glass bottle