CAS 939-55-9 2-Chloroethylbenzoate (HCID 95952)

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Basic information

CAS: 939-55-9
Standard SMILES: O=C(OCCCl)c1ccccc1
InChIKey: ANPPGQUFDXLAGY-UHFFFAOYSA-N
Molecular formula: C9H9ClO2
Average molar mass: 184.62 g/mol
Monoisotopic mass: 184.02910721

Names & identifiers

Preferred name: 2-Chloroethylbenzoate
IUPAC: 2-chloroethyl benzoate
English name: 2-Chloroethyl benzoate
Molecular formula: C9H9ClO2
Molecular weight: 184.62

Names & synonyms

2-Chloroethyl benzoate939-55-92-ChloroethylbenzoateEthanol, 2-chloro-, benzoateJD23EKE6Q9NSC 44612AI3-19588DTXSID30239866.BETA.-CHLOROETHYL BENZOATENSC-44612ETHANOL, 2-CHLORO-, 1-BENZOATEBETA-CHLOROETHYL BENZOATE

Show more names

β-Chloroethyl benzoate2-Chloroethyl Benzoate >benzoicacidchloroethylester1-[1-aziridinyl-(4-chlorophenyl)phosphoryl]aziridine

RefChem:470451DTXCID80162357987-886-0Benzoic acid 2-chloroethyl esterMFCD00045290UNII-JD23EKE6Q9SCHEMBL1594034ANPPGQUFDXLAGY-UHFFFAOYSA-

Database identifiers

CAS: 939-55-9
PubChem CID: 95952
DTXSID: DTXSID30239866
UNII: JD23EKE6Q9
EC Number: 987-886-0
Nikkaji: J76.657G

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 4
Heavy atoms: 12
Formal charge: 0
Complexity: 141

Experimental & physicochemical properties

SpringerMaterials PropertiesBoiling point

Physicochemical properties

Melting point: 118 °C · 118°C
Boiling point: 257 °C · 257 °C
Density: 1.21 · 1.21
refractive index: 1.527 · 1.5270-1.5300
storage temp.: Hygroscopic, Refrigerator, under inert atmosphere
solubility: Chloroform (Slightly), Methanol (Slightly)
form: Oil
color: Colourless
Stability: Hygroscopic
FDA UNII: 23 EKE6Q9 · JD23EKE6Q9
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.