benzyl chloro(13C)formate

• ChemBase ID: 136156
• Molecular Formular: C8H7ClO2
• Molecular Mass: 171.58563484
• Monoisotopic Mass: 171.01681198
• SMILES: c1ccc(cc1)CO[13C](=O)Cl
• Canonical SMILES: Cl[13C](=O)OCc1ccccc1
• InChI: InChI=1S/C8H7ClO2/c9-8(10)11-6-7-4-2-1-3-5-7/h1-5H,6H2/i8+1
• InChIKey: HSDAJNMJOMSNEV-VJJZLTLGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl chloro(^1^3C)formate
• IUPAC Traditional name: benzyl chloro(^1^3C)formate
• Synonyms: Carbobenzoxy chloride-(carbonyl-13C); Benzyl chloroformate-(carbonyl-13C); 苯甲氧基甲酰氯-13C（羰基-13C）; 氯甲酸苄酯-羰基-13C

Database IDs

• CAS Number: 1173019-35-6
• MDL Number: MFCD12546058
• PubChem SID: 162230427
• PubChem CID: 71309628

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.6537483
• LogD (pH = 7.4): 2.6537483
• Log P: 2.6537483
• Molar Refractivity: 42.7384 cm^3
• Polarizability: 16.667994 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 103 °C/20 mmHg
• Flash Point: 197.6 °F; 92 °C
• Density: 1.202 g/mL at 25 °C
• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Corrosive (C); Nature polluting (N)
• UN Number: 1739
• German water hazard class: 2
• Hazard Class: 8
• Packing Group: 1
• Risk Statements: 34-50/53
• Safety Statements: 26-45-60-61
• GHS Pictograms: GHS05; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H410
• GHS Precautionary statements: P273-P280-P305 + P351 + P338-P310-P501
• RID/ADR: UN 1739 8/PG 1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 171.58 by atom % calculation
• Empirical Formula (Hill Notation): C713CH7ClO2

DETAILS

Sigma Aldrich - 707457

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.