propan-2-yl benzoate

• ChemBase ID: 6417
• Molecular Formular: C10H12O2
• Molecular Mass: 164.20108
• Monoisotopic Mass: 164.08372962
• SMILES: c1cccc(c1)C(=O)OC(C)C
• Canonical SMILES: CC(OC(=O)c1ccccc1)C
• InChI: InChI=1S/C10H12O2/c1-8(2)12-10(11)9-6-4-3-5-7-9/h3-8H,1-2H3
• InChIKey: FEXQDZTYJVXMOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: propan-2-yl benzoate
• IUPAC Traditional name: O-isopropylbenzoic acid
• Synonyms: Isopropyl benzoate

Database IDs

• CAS Number: 939-48-0
• EC Number: 213-361-6
• MDL Number: MFCD00048289
• PubChem SID: 160969724
• PubChem CID: 13654

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7501059
• LogD (pH = 7.4): 2.7501059
• Log P: 2.7501059
• Molar Refractivity: 47.2507 cm^3
• Polarizability: 18.428272 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -26°C
• Boiling Point: 219°C; 94-96°C/12mm
• Density: 1.00; 1.0112 g/ml

Safety Information

• RTECS: DH3150000
• TSCA Listed: false

DETAILS

MP Biomedicals - 05202224

MP Biomedicals Rare Chemical collection