butyl chloroformate

• ChemBase ID: 123342
• Molecular Formular: C5H9ClO2
• Molecular Mass: 136.57676
• Monoisotopic Mass: 136.02910721
• SMILES: C(=O)(Cl)OCCCC
• Canonical SMILES: CCCCOC(=O)Cl
• InChI: InChI=1S/C5H9ClO2/c1-2-3-4-8-5(6)7/h2-4H2,1H3
• InChIKey: NRDQFWXVTPZZAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: butyl chloroformate; butoxy(chloro)methanone
• IUPAC Traditional name: butyl chloroformate; butoxy(chloro)methanone
• Synonyms: Butyl chloroformate; butyl carbonochloridate; Chloroformic acid n-butyl ester; n-Butyl chloroformate; 氯甲酸丁酯; 正丁基氯甲酰酯

Database IDs

• CAS Number: 592-34-7
• EC Number: 209-750-5
• MDL Number: MFCD00000650
• Beilstein Number: 605635
• PubChem SID: 24851117; 162217695; 24853856
• PubChem CID: 61140

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.253174
• LogD (pH = 7.4): 2.253174
• Log P: 2.253174
• Molar Refractivity: 31.9994 cm^3
• Polarizability: 12.658825 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: <-70°C
• Boiling Point: 141-143°C; 142 °C(lit.)
• Flash Point: 100.4 °F; 38 °C; 39°C(102°F)
• Density: 1.057 g/mL at 20 °C; 1.060; 1.074 g/mL at 25 °C(lit.)
• Refractive Index: 1.4130; n20/D 1.412(lit.); n20/D 1.413
• Vapor Pressure: 2.42 psi ( 20 °C)

Safety Information

• Storage Warning: Moisture Sensitive
• European Hazard Symbols: Toxic (T)
• UN Number: 2743; UN2743
• German water hazard class: 1
• Hazard Class: 6.1
• Packing Group: 2; I
• Risk Statements: 10-23-34
• Safety Statements: 26-36-45
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H226-H314-H331; H330-H314-H318-H226
• GHS Precautionary statements: P210-P303+P361+P353-P304+P340-P305+P351+P338-P320-P405-P501A; 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 2743 6.1/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥97.0% (GC); 98%
• Grade: purum
• Linear Formula: ClCOOCH2CH2CH2CH3

DETAILS

Sigma Aldrich - 184462

Packaging
5, 100 g in glass bottle