2-(carbonochloridoyl)phenyl acetate

• ChemBase ID: 135062
• Molecular Formular: C9H7ClO3
• Molecular Mass: 199.59573484
• Monoisotopic Mass: 199.0117266
• SMILES: CC(=O)Oc1ccccc1[13C](=O)Cl
• Canonical SMILES: CC(=O)Oc1ccccc1[13C](=O)Cl
• InChI: InChI=1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3/i9+1
• InChIKey: DSGKWFGEUBCEIE-QBZHADDCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(carbonochloridoyl)phenyl acetate
• IUPAC Traditional name: 2-(carbonochloridoyl)phenyl acetate
• Synonyms: Acetylsalicyloyl chloride-α-13C; 乙酰水杨酰氯-α-13C

Database IDs

• MDL Number: MFCD04118193
• PubChem SID: 162229337
• PubChem CID: 71309055

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7714193
• LogD (pH = 7.4): 1.7714193
• Log P: 1.7714193
• Molar Refractivity: 48.3051 cm^3
• Polarizability: 18.57474 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 45-49 °C(lit.)
• Boiling Point: 107-110 °C/0.1 mmHg(lit.)
• Mass Shift: M+1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 199.59 by atom % calculation
• Empirical Formula (Hill Notation): 13CC8H7ClO3

DETAILS

Sigma Aldrich - 606200

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.