(2E)-3-(2H5)phenyl(3-2H)prop-2-enoic acid

• ChemBase ID: 145596
• Molecular Formular: C9H8O2
• Molecular Mass: 148.15862
• Monoisotopic Mass: 148.0524295
• SMILES: c1ccc(cc1)/C=C/C(=O)O
• Canonical SMILES: OC(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+
• InChIKey: WBYWAXJHAXSJNI-VOTSOKGWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(^2H₅)phenyl(3-^2H)prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-(^2H₅)phenyl(3-^2H)prop-2-enoic acid
• Synonyms: 3-Phenyl-d5-2-propenoic acid-3-d1; trans-Cinnamic acid-β,2,3,4,5,6-d6; 3-苯基-d5-2-丙烯酸-3-d1; 反式肉桂酸-β,2,3,4,5,6-d6

Database IDs

• CAS Number: 91453-04-2
• MDL Number: MFCD01863724
• PubChem SID: 162239801; 24873725
• PubChem CID: 16213747

CALCULATED PROPERTIES

• Acid pKa: 4.509232
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1043326
• LogD (pH = 7.4): -0.6654147
• Log P: 2.1360862
• Molar Refractivity: 43.0599 cm^3
• Polarizability: 16.21438 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132-135 °C(lit.)
• Boiling Point: 300 °C(lit.)
• Mass Shift: M+6

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

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 154.08 by atom % calculation
• Linear Formula: C6D5CD=CHCO2H

DETAILS

Sigma Aldrich - 513962

Packaging
250 mg in glass bottle
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.