2-Phenylethyl chloroacetate

HCID 24062CAS 7476-91-7

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Basic information

Standard SMILES: O=C(CCl)OCCc1ccccc1
InChIKey: MVUXHXZFGGRGNC-UHFFFAOYSA-N
Molecular formula: C10H11ClO2
Average molar mass: 198.64 g/mol
Monoisotopic mass: 198.0447573

Names & identifiers

Preferred name: 2-Phenylethyl chloroacetate
IUPAC: 2-phenylethyl 2-chloroacetate
English name: Chloro-acetic acid phenethyl ester
Molecular formula: C10H11ClO2
Molecular weight: 198.65

Names & synonyms

Phenethyl chloroacetate2-Phenylethyl chloroacetateAcetic acid, chloro-, 2-phenylethyl esterMSE25Q3K8KAcetic acid, 2-chloro-, 2-phenylethyl esterNSC-404412DTXSID40647174-06-00-03073 (Beilstein Handbook Reference)Chloroacetic acid, 2-phenylethyl esterRefChem:89075DTXCID3047712231-279-9

Show more names

Chloroacetic acid 2-phenylethyl ester

MVUXHXZFGGRGNC-UHFFFAOYSA-Nphenethyl 2-chloroacetate7476-91-72-phenylethyl 2-chloroacetateACETIC ACID, CHLORO-, PHENETHYL ESTERMFCD01671857Chloro-acetic acid phenethyl esterEINECS 231-279-9

Database identifiers

CAS: 7476-91-7
PubChem CID: 24062
DTXSID: DTXSID4064717
UNII: MSE25Q3K8K
EC Number: 231-279-9
Nikkaji: J54.191E

Properties

Computed structural properties

XLogP: 2.9
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 5
Heavy atoms: 13
Formal charge: 0
Complexity: 153

Physicochemical properties

Boiling point: 285.11 °C · 285.11°C (rough estimate)
Density: 1.1698 · 1.1698 (rough estimate)
refractive index: 1.55 · 1.5500 (estimate)
FDA UNII: 25 Q3K8K · MSE25Q3K8K
EPA Substance Registry System: 2 · Acetic acid, chloro-, 2-phenylethyl ester (7476-91-7)
Symbol(GHS): 6 · GHS06,GHS08
Signal word: Danger
Hazard statements: 301 · H301-H311-H331-H341
Precautionary statements: 201 · P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501
TSCA: TSCA listed
Toxicity: 500 mg/kg · LDLo ipr-mus: 500 mg/kg CBCCT* 8,99,56

Safety & regulation

Safety data

tsca: TSCA listed
Toxicity: LDLo ipr-mus: 500 mg/kg CBCCT* 8,99,56
Signal word: Danger
Symbol(GHS): GHS06,GHS08
Hazard statements: H301-H311-H331-H341
Precautionary statements: P201-P202-P261-P264-P270-P271-P280-P302+P352-P304+P340-P308+P313-P310-P330-P361-P403+P233-P405-P501