cyclopropyl(phenyl)methanol

• ChemBase ID: 147434
• Molecular Formular: C10H12O
• Molecular Mass: 148.20168
• Monoisotopic Mass: 148.088815
• SMILES: c1ccc(cc1)C(C1CC1)O
• Canonical SMILES: OC(c1ccccc1)C1CC1
• InChI: InChI=1S/C10H12O/c11-10(9-6-7-9)8-4-2-1-3-5-8/h1-5,9-11H,6-7H2
• InChIKey: GOXKCYOMDINCCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropyl(phenyl)methanol
• IUPAC Traditional name: cyclopropyl(phenyl)methanol
• Synonyms: α-Cyclopropylbenzyl alcohol; α-环丙基苯甲醇

Database IDs

• CAS Number: 1007-03-0
• EC Number: 213-749-5
• MDL Number: MFCD00001299
• PubChem SID: 24892381; 162241622
• PubChem CID: 66090

CALCULATED PROPERTIES

• Acid pKa: 14.227063
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0462403
• LogD (pH = 7.4): 2.0462403
• Log P: 2.0462403
• Molar Refractivity: 44.4861 cm^3
• Polarizability: 17.593231 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 130-135 °C/18 mmHg(lit.)
• Flash Point: >113 °C; >235.4 °F
• Density: 1.037 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.54(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 99%
• Linear Formula: C6H5CH(C3H5)OH

DETAILS

Sigma Aldrich - C120405

Packaging
1, 10 g in glass bottle