2-phenyl(1-13C)acetyl chloride

• ChemBase ID: 135959
• Molecular Formular: C8H7ClO
• Molecular Mass: 155.58623484
• Monoisotopic Mass: 155.02189736
• SMILES: c1ccc(cc1)C[13C](=O)Cl
• Canonical SMILES: Cl[13C](=O)Cc1ccccc1
• InChI: InChI=1S/C8H7ClO/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2/i8+1
• InChIKey: VMZCDNSFRSVYKQ-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-phenyl(1-^1^3C)acetyl chloride
• IUPAC Traditional name: 2-phenyl(1-^1^3C)acetyl chloride
• Synonyms: 2-Phenylacetyl-1-13C chloride; Phenylacetyl-1-13C chloride; 2-苯乙酰氯-1-13C; 苯乙酰氯-1-13C

Database IDs

• CAS Number: 63583-47-1
• MDL Number: MFCD12546013
• PubChem SID: 162230230
• PubChem CID: 12214080

CALCULATED PROPERTIES

• Acid pKa: 15.349497
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1443238
• LogD (pH = 7.4): 2.1443238
• Log P: 2.1443238
• Molar Refractivity: 41.2241 cm^3
• Polarizability: 15.938035 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 94-95 °C/12 mmHg
• Flash Point: 102 °C; 215.6 °F
• Density: 1.176 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 2577
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34-37
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2577 8/PG 2

Product Information

• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 155.58 by atom % calculation
• Linear Formula: C6H5CH213COCl

DETAILS

Sigma Aldrich - 700495

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.