1-[bromo(13C)methyl]-3-(13C)methoxybenzene

• ChemBase ID: 136142
• Molecular Formular: C8H9BrO
• Molecular Mass: 203.04576968
• Monoisotopic Mass: 201.99038658
• SMILES: [13CH3]Oc1cccc(c1)[13CH2]Br
• Canonical SMILES: Br[13CH2]c1cccc(c1)O[13CH3]
• InChI: InChI=1S/C8H9BrO/c1-10-8-4-2-3-7(5-8)6-9/h2-5H,6H2,1H3/i1+1,6+1
• InChIKey: ZKSOJQDNSNJIQW-JQBJTBFPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[bromo(^1^3C)methyl]-3-(^1^3C)methoxybenzene
• IUPAC Traditional name: 1-[bromo(^1^3C)methyl]-3-(^1^3C)methoxybenzene
• Synonyms: 1-Bromoethyl-3-methoxy-13C,d3-benzene-α-13C,α,α-d2; 3-Methoxy-13C,d3-benzyl-α-13C,α,α-d2 bromide; 1-溴乙基-3-甲氧基-13C,d3-苯-α-13C,α,α-d2; 3-甲氧基-13C,d3-苄溴-α-13C,α,α-d2

Database IDs

• CAS Number: 1216571-25-3
• MDL Number: MFCD08702820
• PubChem SID: 162230413
• PubChem CID: 71309619

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.588312
• LogD (pH = 7.4): 2.588312
• Log P: 2.588312
• Molar Refractivity: 45.3716 cm^3
• Polarizability: 17.371769 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 152 °C(lit.)
• Flash Point: 113 °C; 235.4 °F
• Density: 1.486 g/mL at 25 °C
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• RID/ADR: UN 3265 8/PG 2

Product Information

• Isotopic Purity: 98 atom % D; 99 atom % 13C
• Mol. Weight: mol wt 207.96 by atom % calculation
• Empirical Formula (Hill Notation): 13C2C6D5H4BrO

DETAILS

Sigma Aldrich - 600016

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.