2-phenyl(2H2)acetic acid

• ChemBase ID: 138146
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: C(c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)Cc1ccccc1
• InChI: InChI=1S/C8H8O2/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H,9,10)
• InChIKey: WLJVXDMOQOGPHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl(^2H₂)acetic acid
• IUPAC Traditional name: phenyl(^2H₂)acetic acid
• Synonyms: Phenylacetic-2,2-d2 acid; Phenylacetic acid-α,α-d2; 苯乙酸-2,2-d2; 苯乙酸-α,α-d2

Database IDs

• CAS Number: 1076-07-9
• MDL Number: MFCD00075154
• PubChem SID: 162232404; 24860598
• PubChem CID: 12198007

CALCULATED PROPERTIES

• Acid pKa: 4.5469437
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6132117
• LogD (pH = 7.4): -1.1596477
• Log P: 1.6109941
• Molar Refractivity: 37.3656 cm^3
• Polarizability: 14.520202 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 76-78 °C(lit.)
• Flash Point: 132 °C; 269.6 °F
• Mass Shift: M+2

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

Product Information

• Isotopic Purity: 98 atom % D
• Linear Formula: C6H5CD2CO2H

DETAILS

Sigma Aldrich - 338982

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.