[2-bromo(1,2,3,4,5,6-13C6)phenyl]methanol

• ChemBase ID: 135765
• Molecular Formular: C7H7BrO
• Molecular Mass: 192.98980903
• Monoisotopic Mass: 191.98815587
• SMILES: [13cH]1[13cH][13cH][13c]([13c]([13cH]1)CO)Br
• Canonical SMILES: OC[13c]1[13cH][13cH][13cH][13cH][13c]1Br
• InChI: InChI=1S/C7H7BrO/c8-7-4-2-1-3-6(7)5-9/h1-4,9H,5H2/i1+1,2+1,3+1,4+1,6+1,7+1
• InChIKey: IOWGHQGLUMEZKG-ZFJHNFROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-bromo(1,2,3,4,5,6-^1^3C₆)phenyl]methanol
• IUPAC Traditional name: [2-bromo(1,2,3,4,5,6-^1^3C₆)phenyl]methanol
• Synonyms: 2-Bromobenzyl alcohol-(phenyl-13C6); 2-溴苄醇-苯基-13C6

Database IDs

• CAS Number: 1173022-92-8
• MDL Number: MFCD12546078
• PubChem SID: 162230038
• PubChem CID: 71309416

CALCULATED PROPERTIES

• Acid pKa: 14.801408
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9746487
• LogD (pH = 7.4): 1.9746487
• Log P: 1.9746487
• Molar Refractivity: 40.4967 cm^3
• Polarizability: 15.596013 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80 °C(lit.)
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-52/53
• Safety Statements: 61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 192.93 by atom % calculation
• Linear Formula: Br13C6H4CH2OH

DETAILS

Sigma Aldrich - 709255

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.