benzene(2H)carboxylic acid

• ChemBase ID: 139692
• Molecular Formular: C7H6O2
• Molecular Mass: 122.12134
• Monoisotopic Mass: 122.03677943
• SMILES: OC(=O)c1ccccc1
• Canonical SMILES: OC(=O)c1ccccc1
• InChI: InChI=1S/C7H6O2/c8-7(9)6-4-2-1-3-5-6/h1-5H,(H,8,9)
• InChIKey: WPYMKLBDIGXBTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzene(^2H)carboxylic acid
• IUPAC Traditional name: benzene(^2H)carboxylic acid
• Synonyms: Benzoic acid-d; 苯甲酸-d

Database IDs

• CAS Number: 406679-59-2
• MDL Number: MFCD00084122
• PubChem SID: 162233940
• PubChem CID: 13000560

CALCULATED PROPERTIES

• Molar Refractivity: 33.3142 cm^3
• Polarizability: 12.906139 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 4.0752335
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.19342963
• LogD (pH = 7.4): -1.4835135
• Log P: 1.6308287

PROPERTIES

Physical Property

• Melting Point: 121-125 °C(lit.)
• Boiling Point: 249 °C(lit.)
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 123.11 by atom % calculation
• Linear Formula: C6H5CO2D

DETAILS

Sigma Aldrich - 617156

Packaging
10 g 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.