3-(2H5)phenyl(2H4)propanoic acid

• ChemBase ID: 135337
• Molecular Formular: C9H10O2
• Molecular Mass: 150.1745
• Monoisotopic Mass: 150.06807956
• SMILES: c1ccc(cc1)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1ccccc1
• InChI: InChI=1S/C9H10O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H,10,11)
• InChIKey: XMIIGOLPHOKFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(^2H₅)phenyl(^2H₄)propanoic acid
• IUPAC Traditional name: 3-(^2H₅)phenyl(^2H₄)propanoic acid
• Synonyms: 3-Phenylpropionic-d9 acid; Hydrocinnamic acid-d9,OH; 3-苯基丙酸-d9; 氢化肉桂酸-d9,OH

Database IDs

• EC Number: 207-924-5
• MDL Number: MFCD01075426
• PubChem SID: 162229611
• PubChem CID: 12216216

CALCULATED PROPERTIES

• Acid pKa: 4.728925
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2172801
• LogD (pH = 7.4): -0.56008494
• Log P: 2.0555627
• Molar Refractivity: 41.9666 cm^3
• Polarizability: 16.383028 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 47-49 °C(lit.)
• Boiling Point: 280 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Mass Shift: M+9

Safety Information

• RTECS: DA8600000
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 159.05 by atom % calculation
• Linear Formula: C6D5CD2CD2COOH

DETAILS

Sigma Aldrich - 615722

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.