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

• ChemBase ID: 135562
• Molecular Formular: C7H5BrO2
• Molecular Mass: 206.97332903
• Monoisotopic Mass: 205.96742043
• SMILES: [13cH]1[13cH][13c]([13cH][13cH][13c]1C(=O)O)Br
• Canonical SMILES: OC(=O)[13c]1[13cH][13cH][13c]([13cH][13cH]1)Br
• InChI: InChI=1S/C7H5BrO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)/i1+1,2+1,3+1,4+1,5+1,6+1
• InChIKey: TUXYZHVUPGXXQG-IDEBNGHGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo(1,2,3,4,5,6-^1^3C₆)benzoic acid
• IUPAC Traditional name: 4-bromo(1,2,3,4,5,6-^1^3C₆)benzoic acid
• Synonyms: 4-Bromobenzoic acid-(phenyl-13C6); 4′-Bromoacetophenone-(ring-13C6); 对溴苯甲酸-苯基-13C6; 4′-溴苯乙酮-环-13C6

Database IDs

• CAS Number: 1173020-93-3
• MDL Number: MFCD08702916; MFCD09842677
• PubChem SID: 162229836
• PubChem CID: 71309314

CALCULATED PROPERTIES

• Acid pKa: 4.043145
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9314761
• LogD (pH = 7.4): -0.7342209
• Log P: 2.3995814
• Molar Refractivity: 40.937 cm^3
• Polarizability: 15.596894 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 252-254 °C; 49-51 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 204.94 by atom % calculation; mol wt 206.91 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C2H7BrO; 13C6CH5BrO2

DETAILS

Sigma Aldrich - 663972

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 - 634514

包装
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.