Methyl (2-chlorophenyl)acetate

HCID 93683CAS 57486-68-7

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Basic information

Standard SMILES: COC(=O)Cc1ccccc1Cl
InChIKey: KHBWTRFWQROKJZ-UHFFFAOYSA-N
Molecular formula: C9H9ClO2
Average molar mass: 184.62 g/mol
Monoisotopic mass: 184.02910721

Names & identifiers

Preferred name: Methyl (2-chlorophenyl)acetate
IUPAC: methyl 2-(2-chlorophenyl)acetate
English name: Methyl 2-chlorophenylacetate
Molecular formula: C9H9ClO2
Molecular weight: 184.62

Names & synonyms

57486-68-7Methyl (2-chlorophenyl)acetatebenzeneacetic acid, 2-chloro-, methyl esterEINECS 260-764-8DTXSID30206098RefChem:811934DTXCID30128589260-764-8InChI=1/C9H9ClO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1HMethyl 2-chlorophenylacetatemethyl 2-(2-chlorophenyl)acetateMFCD00137445

Show more names

2-(2-chlorophenyl)propanoateMethyl 2-chlorobenzeneacetateMethyl 2-chlorophenylacetate,98%Methyl (2-Chlorophenyl)acetate >Methyl 2-chlorophenylacetate, 98% 5GRMethyl 2-(2-chlorophenyl)acetate ,98%O-Chloro-phenylacetic acid methyl ester

2-Chlorobenzeneacetic acid methyl ester2-Chlorophenylacetic acid methylester(2-Chlorophenyl)acetic Acid Methyl EsterMethyl2-Chlorophenylacetatemethyl(2-chlorophenyl)acetate2-chlorophenylacetic acid methyl estermethyl o-chlorophenylacetateSCHEMBL872658

Database identifiers

CAS: 57486-68-7
PubChem CID: 93683
DTXSID: DTXSID30206098
EC Number: 260-764-8
Nikkaji: J296.712J

Properties

Computed structural properties

XLogP: 2.3
Topological polar surface area: 26.3 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 3
Heavy atoms: 12
Formal charge: 0
Complexity: 159

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 128 °C · 128 °C / 23mmHg
Density: 1.21 · 1.21
refractive index: 1.524 · 1.524-1.526
storage temp.: Sealed in dry,Room Temperature
form: Liquid
color: Clear colorless
InChI: InChI=1S/C9H9ClO2/c1-12-9(11)6-7-4-2-3-5-8(7)10/h2-5H,6H2,1H3
InChIKey: KHBWTRFWQROKJZ-UHFFFAOYSA-N
SMILES: C1(CC(OC)=O)=CC=CC=C1Cl
CAS DataBase Reference: 57486 · 57486-68-7(CAS DataBase Reference)
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 264 · P264-P270-P301+P312-P501
Hazard Codes: Xi
Safety Statements: 24 · 24/25
WGK Germany: 3 · WGK 3
HS Code: 29163990 · 29163990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

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