2-bromo(1,2,3,4,5,6-13C6)benzoic acid

• ChemBase ID: 135555
• Molecular Formular: C7H5BrO2
• Molecular Mass: 206.97332903
• Monoisotopic Mass: 205.96742043
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)C(=O)O)Br
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13cH][13cH][13c]1Br
• InChI: InChI=1S/C7H5BrO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: XRXMNWGCKISMOH-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 2-bromo(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 2-Bromobenzoic acid-(phenyl-13C6); 2-Bromobenzoic acid-phenyl-13C6

Database IDs

• CAS Number: 1173019-03-8
• MDL Number: MFCD09842720
• PubChem SID: 162229829
• PubChem CID: 71309311

CALCULATED PROPERTIES

• Acid pKa: 3.2514994
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17080286
• LogD (pH = 7.4): -1.036349
• Log P: 2.3995814
• Molar Refractivity: 40.937 cm^3
• Polarizability: 15.599813 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-150 °C
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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: 99 atom % 13C
• Mol. Weight: mol wt 206.91 by atom % calculation
• Empirical Formula (Hill Notation): 13C6CH5BrO2

DETAILS

Sigma Aldrich - 678228

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.