(1R,2R)-2-phenylcyclopropane-1-carboxylic acid

• ChemBase ID: 121700
• Molecular Formular: C10H10O2
• Molecular Mass: 162.1852
• Monoisotopic Mass: 162.06807956
• SMILES: [C@@H]1([C@@H](C1)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H]1C[C@H]1c1ccccc1
• InChI: InChI=1S/C10H10O2/c11-10(12)9-6-8(9)7-4-2-1-3-5-7/h1-5,8-9H,6H2,(H,11,12)/t8-,9+/m0/s1
• InChIKey: AHDDRJBFJBDEPW-DTWKUNHWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R)-2-phenylcyclopropane-1-carboxylic acid
• IUPAC Traditional name: 2-PhCPCOOH
• Synonyms: (1R,2R)-2-phenylcyclopropanecarboxylic acid; trans-2-Phenylcyclopropane-1-carboxylic acid; 反式-2-苯基环丙烷-1-羧酸

Database IDs

• CAS Number: 939-90-2
• EC Number: 213-366-3
• MDL Number: MFCD00001292
• Beilstein Number: 3197783
• PubChem SID: 24898295; 162216053; 24887290
• PubChem CID: 237413

CALCULATED PROPERTIES

• Acid pKa: 4.537067
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.970621
• LogD (pH = 7.4): -0.8014964
• Log P: 1.9772736
• Molar Refractivity: 44.6865 cm^3
• Polarizability: 17.472937 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-88 °C(lit.); 87-90 °C

Safety Information

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

Product Information

• Purity: ≥97.0% (T); 95%
• Grade: purum
• Linear Formula: C6H5C3H4CO2H

DETAILS

Sigma Aldrich - P22354

Packaging
5, 25 g in glass bottle