(2H7)propyl chloroformate

• ChemBase ID: 136292
• Molecular Formular: C4H7ClO2
• Molecular Mass: 122.55018
• Monoisotopic Mass: 122.01345714
• SMILES: CCCOC(=O)Cl
• Canonical SMILES: CCCOC(=O)Cl
• InChI: InChI=1S/C4H7ClO2/c1-2-3-7-4(5)6/h2-3H2,1H3
• InChIKey: QQKDTTWZXHEGAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (^2H₇)propyl chloroformate
• IUPAC Traditional name: (^2H₇)propyl chloroformate
• Synonyms: Propyl-d7 chloroformate; 氯甲酸丙酯-d7

Database IDs

• CAS Number: 1228182-42-0
• MDL Number: MFCD16621465
• PubChem SID: 162230562
• PubChem CID: 71309707

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.8086054
• LogD (pH = 7.4): 1.8086054
• Log P: 1.8086054
• Molar Refractivity: 27.3984 cm^3
• Polarizability: 10.845229 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 105-106 °C(lit.)
• Flash Point: 29 °C; 84.2 °F
• Density: 1.15 g/mL at 25 °C
• Mass Shift: M+7

Safety Information

• European Hazard Symbols: Flammable (F); Toxic (T)
• UN Number: 2740
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 11-23-34
• Safety Statements: 16-26-36-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314-H331
• GHS Precautionary statements: P210-P261-P280-P305 + P351 + P338-P310
• RID/ADR: UN 2740 6.1/PG 1

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 129.45 by atom % calculation
• Linear Formula: ClCO2CD2CD2CD3

DETAILS

Sigma Aldrich - 719757

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.