Pentyl chloroformate (HCID 69489)

Names & identifiers

Preferred name: Pentyl chloroformate
IUPAC: pentyl carbonochloridate
English name: Pentyl chloroformate
Molecular formula: C6H11ClO2
Molecular weight: 150.6

Names & synonyms

Pentyl chloroformateCarbonochloridic acid, pentyl esterNSC 7913EINECS 211-336-4DTXSID0060933RefChem:171512DTXCID5044108211-336-4XHRRYUDVWPPWIP-UHFFFAOYSA-N638-41-5Amyl chloroformatepentyl carbonochloridate

Show more names

oridocarbonaten-Amyl chloroformateN-Pentilcloroformiaton-Pentyl ChlorformateAmyl Chloroformate >Pentyl chloridocarbonate

Chloroformic acid amyl estern-pentyl chloroformateChloroformic Acid n-Amyl EsterFormic acid, chloro-, pentyl esterChloroformic Acid Pentyl Estercarbonochloridic acid pentyl esterMFCD00058933UF9VZ2UV69

Database identifiers

CAS: 638-41-5
PubChem CID: 69489
DTXSID: DTXSID0060933
UNII: UF9VZ2UV69
EC Number: 211-336-4
Nikkaji: J122.123J

Properties

Computed structural properties

XLogP: 3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 9
Formal charge: 0
Complexity: 83.1

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physical DescriptionLiquid

Physicochemical properties

Boiling point: 161 °C · 161 °C
Density: 1 · 1,04 g/cm3
refractive index: 1.4181 · 1.4181
Flash point: 53 °C · 53 °C
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: Chloroform, Ethyl Acetate
form: Oil
color: Colourless
Water Solubility: 1.213 g/L · 1.213g/L at 25℃
InChI: InChI=1S/C6H11ClO2/c1-2-3-4-5-9-6(7)8/h2-5H2,1H3
InChIKey: XHRRYUDVWPPWIP-UHFFFAOYSA-N
SMILES: C(Cl)(OCCCCC)=O
LogP: 3.03 · 3.03
CAS DataBase Reference: 638 · 638-41-5(CAS DataBase Reference)
FDA UNII: 9 VZ2UV69 · UF9VZ2UV69
NIST Chemistry Reference: Carbonochloridic acid, pentyl ester(638-41-5)
EPA Substance Registry System: Carbonochloridic acid, pentyl ester (638-41-5)
Symbol(GHS): 2 · GHS02,GHS05,GHS06
Signal word: Danger
Hazard statements: 226 · H226-H331-H314
Precautionary statements: 261 · P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501
Hazard Codes: C
Risk Statements: 10 · 10-23-34
Safety Statements: 26 · 26-36-45-36/37/39
RIDADR: 3277 · 3277
TSCA: TSCA listed
HazardClass: 6.1 · 6.1, 3, 8
HS Code: 29159000 · 29159000
REACH Registrations: Active
Limited Quantities: 100 ml · 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]

P210, P233, P234, P240, P241, P242, P243, P260, P264, P270, P271, P280, P284, P301+P317, P301+P330+P331, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P320, P321, P330, P363, P370+P378, P390, P403+P233, P403+P235, P405, P406, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 86 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 2 items

Carbonochloridic acid, pentyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Carbonochloridic acid, pentyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 01-06-2017 https://echa.europa.eu/registration-dossier/-/registered-dossier/19499

Hazard Classes and CategoriesFlam. Liq. 3 (100%)

Safety data

tsca: TSCA listed
ridadr: 3277
hs_code: 29159000
risk_code: 10-23-34
Signal word: Danger
Symbol(GHS): GHS02,GHS05,GHS06
hazard_code: C
safety_code: 26-36-45-36/37/39
hazard_class: 6.1, 3, 8
Hazard statements: H226-H331-H314
Limited Quantities: 100ml (liquid) or 0.5 Kg (solid)
Excepted Quantities: Max Inner Pack (1g or 1ml) and Max Outer Pack (500g or 500ml)
REACH Registrations: Active
Precautionary statements: P261-P271-P304+P340-P311-P321-P403+P233-P405-P501-P260-P264-P280-P301+P330+P331-P303+P361+P353-P363-P304+P340-P310-P321-P305+P351+P338-P405-P501

Chemistry & industry

Uses & manufacturing

U.S. Production2023: 254,761 lb

Consumer UsesIntermediate

Industry UsesIntermediate

General Manufacturing Information · 2 items

All Other Chemical Product and Preparation Manufacturing

Carbonochloridic acid, pentyl ester: ACTIVE

Applications · 1 item

Usesn-Pentyl Chloroformate is a chemical reagent used in the synthesis of intermediates for Capecitabine (C175650), an antineoplastic agent. As well as used for the synthesis of other pharmaceuticals such as dabigatran etexilate (D100150), a direct thrombin inhibitor.