Hexyl chloroformate

C₇H₁₃ClO₂CAS 6092-54-2164.63 g/mol

Open in Covalent MOL file

Acyl halide

Properties

Molecular formula: C₇H₁₃ClO₂
Molar mass: 164.63 g/mol
Exact mass: 164.0604 Da
Density: 1.01 g/mL
Boiling point: 60–61 °C (at 7 Torr)
logP: 2.94Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 5

Hazards

Danger

H301 Toxic if swallowed22.9% of notifiers
H311 Toxic in contact with skin22.9% of notifiers
H314 Causes severe skin burns and eye damage43.1% of notifiers
H315 Causes skin irritation56.9% of notifiers
H318 Causes serious eye damage77.1% of notifiers
H330 Fatal if inhaled77.1% of notifiers
H331 Toxic if inhaled22.9% of notifiers
H411 Toxic to aquatic life with long lasting effects19.7% of notifiers
H412 Harmful to aquatic life with long lasting effects56.9% of notifiers

Aggregated from 188 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P273, P280, P284, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P320, P321, P330, P332+P317, P361+P364, P362+P364, P363, P391, P403+P233, P405, P501

Identifiers

CAS number

6092-54-2

SMILES

CCCCCCOC(=O)Cl

InChIKey

KIWBRXCOTCXSSZ-UHFFFAOYSA-N

InChI

InChI=1S/C7H13ClO2/c1-2-3-4-5-6-10-7(8)9/h2-6H2,1H3

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

8 names

Carbonochloridic acid, hexyl ester
Formic acid, chloro-, hexyl ester
Hexyl alcohol, chloroformate
Chloroformic acid n-hexyl ester
Hexyl chlorocarbonate
n-Hexyl chloroformate
Hexyloxycarbonyl chloride
Hexyl carbonochloridate

Work with Hexyl chloroformate

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Dodecyl chloroformate24460-74-0100 % similar Hexadecyl carbonochloridate26272-90-2100 % similar Heptyl carbonochloridate33758-34-8100 % similar Pentyl chloroformate638-41-596 % similar Butyl chloroformate592-34-784 % similar Propyl chloroformate109-61-569 % similar Dicaprylyl carbonate1680-31-561 % similar Heptyl acetate112-06-157 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

5-Chloropentyl acetate20395-28-2 Isobutyl (S)-2-chloropropionate83261-15-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook