but-3-en-1-yl chloroformate

• ChemBase ID: 138842
• Molecular Formular: C5H7ClO2
• Molecular Mass: 134.56088
• Monoisotopic Mass: 134.01345714
• SMILES: C=CCCOC(=O)Cl
• Canonical SMILES: ClC(=O)OCCC=C
• InChI: InChI=1S/C5H7ClO2/c1-2-3-4-8-5(6)7/h2H,1,3-4H2
• InChIKey: KLDLHTWQLPMOGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: but-3-en-1-yl chloroformate
• IUPAC Traditional name: but-3-en-1-yl chloroformate
• Synonyms: 3-Butenyl chloroformate; 3-丁烯基氯甲酸酯

Database IDs

• CAS Number: 88986-45-2
• MDL Number: MFCD00075518
• PubChem SID: 24862917; 162233093
• PubChem CID: 3386526

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9491861
• LogD (pH = 7.4): 1.9491861
• Log P: 1.9491861
• Molar Refractivity: 32.0435 cm^3
• Polarizability: 12.406864 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 85-86 °C/8.8 mmHg(lit.)
• Flash Point: 35 °C; 95 °F
• Density: 1.087 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.428(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 3390
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 1
• Risk Statements: 10-23/24/25-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H301-H311-H314-H331
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3390 6.1/PG 1

Product Information

• Purity: 98%
• Linear Formula: ClCO2CH2CH2CH=CH2

DETAILS

Sigma Aldrich - 368555

Packaging
1, 5 g in glass bottle