CAS 7452-59-7 Carbonochloridic acid, octyl ester (HCID 81956)

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Basic information

CAS: 7452-59-7
Standard SMILES: CCCCCCCCOC(=O)Cl
InChIKey: VFXVAXFIFHSGNR-UHFFFAOYSA-N
Molecular formula: C9H17ClO2
Average molar mass: 192.68 g/mol
Monoisotopic mass: 192.09170746

Names & identifiers

Preferred name: Carbonochloridic acid, octyl ester
IUPAC: octyl carbonochloridate
English name: CHLOROFORMIC ACID N-OCTYL ESTER
Molecular formula: C9H17ClO2
Molecular weight: 192.68

Names & synonyms

7452-59-7Octyl chloroformateoctyl carbonochloridateCarbonochloridic acid, octyl esterEINECS 231-224-9DTXSID9064710VFXVAXFIFHSGNR-UHFFFAOYSA-RefChem:574548DTXCID9047700231-224-9InChI=1/C9H17ClO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3n-Octyl chloroformate

Show more names

Octyl chloroforMate 97%Octyl chloroformate,97%Dabigatran Impurity 101Carbo-n-octyloxyChloriden-Octyl Chloroformate >Octyl carbonochloridic acid

Chloroformic Acid n-Octyl EsterMFCD000006521-Octyl chloroformateoctyl chlorocarboxylatestarbld0016564Octyl chloroformate, 97%Dabigatran Etexilate Impurity 68Dabigatran impurity 93

Database identifiers

CAS: 7452-59-7
PubChem CID: 81956
DTXSID: DTXSID9064710
UNII: 6TN2WP97MB
EC Number: 231-224-9
Nikkaji: J149.307H

Properties

Computed structural properties

XLogP: 4.5
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 8
Heavy atoms: 12
Formal charge: 0
Complexity: 115

Experimental & physicochemical properties

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Physicochemical properties

Boiling point: 90 · 90-91 °C (11 mmHg)
Density: 0.984 · 0.984
vapor pressure: 0.39 psi · 0.39 psi ( 20 °C)
refractive index: 1.43 · 1.43-1.432
Flash point: 75 °C · 75 °C
storage temp.: 0 · 0-6°C
solubility: Chloroform
form: Liquid
color: Clear colorless
Stability: Moisture Sensitive
InChI: 1S/C9H17ClO2/c1-2-3-4-5-6-7-8-12-9(10)11/h2-8H2,1H3
InChIKey: VFXVAXFIFHSGNR-UHFFFAOYSA-N
SMILES: CCCCCCCCOC(Cl)=O

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H301 (95.1%): Toxic if swallowed [Danger Acute toxicity, oral]

P260, P261, P262, P264, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 41 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (95.1%)

Safety data

PPE: Faceshields, Gloves, Goggles, type ABEK (EN14387) respirator filter
wgk: 3
tsca: TSCA listed
ridadr: 2742
hs_code: 29159000
risk_code: 34-23-23/24/25
Signal word: Danger
Symbol(GHS): GHS05,GHS06
hazard_code: T
safety_code: 45-36/37/39-26-27
hazard_class: 6.1(a)
Storage Class: 6.1A - Combustible acute toxic Cat. 1 and 2very toxic hazardous materials
packing_group: II
Hazard statements: H301+H311+H331-H314-H227-H290-H300+H310+H330
Hazard Classifications: Acute Tox. 3 OralSkin Corr. 1B

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationCarbonochloridic acid, octyl ester: ACTIVE

Applications · 1 item

Usesn-Octyl Chloroformate is a chemical reagent used in the synthesis of surfactants derived from N-alkoxycarbonyl amino acids. Also used n the preparation of piperazinyl-glutamate-pyridines used as orally bioavailable P2Y12 antagonists in platelet aggregation.