2-(2H3)methyl(2H4)benzoic acid

• ChemBase ID: 138132
• Molecular Formular: C8H8O2
• Molecular Mass: 136.14792
• Monoisotopic Mass: 136.0524295
• SMILES: c1ccc(c(c1)C(=O)O)C
• Canonical SMILES: OC(=O)c1ccccc1C
• InChI: InChI=1S/C8H8O2/c1-6-4-2-3-5-7(6)8(9)10/h2-5H,1H3,(H,9,10)
• InChIKey: ZWLPBLYKEWSWPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(^2H₃)methyl(^2H₄)benzoic acid
• IUPAC Traditional name: 2-(^2H₃)methyl(^2H₄)benzoic acid
• Synonyms: o-Toluic-ring-d4-methyl-d3 acid; 邻甲基苯甲酸-环-d4-甲基-d3

Database IDs

• CAS Number: 207742-73-2
• MDL Number: MFCD00002478
• PubChem SID: 162232390
• PubChem CID: 71310110

CALCULATED PROPERTIES

• Acid pKa: 3.957956
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.594363
• LogD (pH = 7.4): -1.0384365
• Log P: 2.1442502
• Molar Refractivity: 38.3554 cm^3
• Polarizability: 14.512925 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 148 °C; 298.4 °F

Safety Information

• European Hazard Symbols: Irritant (Xi)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 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
• RID/ADR: UN 2811 6.1/PG 3

Product Information

• Isotopic Purity: 99 atom % D
• Empirical Formula (Hill Notation): C8HO2D7

DETAILS

Sigma Aldrich - 329363

Packaging
Packaged in screw-cap bottle