2-(2H5)phenylacetic acid

• ChemBase ID: 134807
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: c1ccc(cc1)CC(=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-(^2H₅)phenylacetic acid
• IUPAC Traditional name: (^2H₅)phenylacetic acid
• Synonyms: Phenyl-d5-acetyl chloride; Phenyl-d5-acetic acid; 苯乙酸-d5

Database IDs

• CAS Number: 22705-26-6
• MDL Number: MFCD01074083
• PubChem SID: 162229083
• PubChem CID: 12198006

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: 14.540172 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 77-79 °C(lit.)
• Boiling Point: 265 °C(lit.); 94-95 °C/12 mmHg(lit.)
• Flash Point: 102 °C; 215.6 °F
• Density: 1.206 g/mL at 25 °C
• Mass Shift: M+5

Safety Information

• European Hazard Symbols: Corrosive (C); Irritant (Xi)
• UN Number: 2577
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37; 36/37/38
• Safety Statements: 26-36; 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H314-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310; P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 2577 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 141.08 by atom % calculation; mol wt 159.52 by atom % calculation
• Linear Formula: C6D5CH2CO2H; C6D5CH2COCl

DETAILS

Sigma Aldrich - 724238

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.

Sigma Aldrich - 588679

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.