Methyl 4-chlorophenylacetate

HCID 104196

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Basic information

CAS: 52449-43-1
Standard SMILES: COC(=O)Cc1ccc(Cl)cc1
InChIKey: WWIYGBWRUXQDND-UHFFFAOYSA-N
Molecular formula: C9H9ClO2
Average molar mass: 184.62 g/mol
Monoisotopic mass: 184.02910721

Names & identifiers

Preferred name: Methyl 4-chlorophenylacetate
IUPAC: methyl 2-(4-chlorophenyl)acetate
English name: Methyl 4-chlorophenylacetate
Molecular formula: C9H9ClO2
Molecular weight: 184.62

Names & synonyms

Methyl 4-chlorophenylacetate52449-43-1Benzeneacetic acid, 4-chloro-, methyl esterEINECS 257-927-0DTXSID60200448RefChem:816366DTXCID60122939257-927-0methyl 2-(4-chlorophenyl)acetateMethyl (4-chlorophenyl)acetate(4-Chlorophenyl)acetic Acid Methyl EsterMFCD00032743

Show more names

AURORA KA-6004ASISCHEM D13373Chlorophenyl acetateMethyl 4-chlorophenylacetate 99%Methyl 4-chlorophenylacetate,99%4 - chlorobenzene Methyl acetateMethyl(4-Chlorophenyl)acetate>

(4-Chloro-phenyl)-acetic acid methyl estermethyl(4-chlorophenyl)acetate4-Chlorophenylacetic acid methyl estermethyl p-chlorophenylacetateMethyl 4-Chlorophenyl acetateSCHEMBL191324SCHEMBL5454115methyl-(4-chlorophenyl)-acetate

Database identifiers

CAS: 52449-43-1
PubChem CID: 104196
DTXSID: DTXSID60200448
EC Number: 257-927-0
Nikkaji: J295.661F

Properties

Computed structural properties

XLogP: 2.5
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: 151

Experimental & physicochemical properties

SpringerMaterials PropertiesChemical shift

Physicochemical properties

Boiling point: 115 °C · 115 °C / 6mmHg
Density: 1.2 · 1.20
refractive index: 1.522 · 1.522-1.524
Flash point: 250 °C · 250 °C
storage temp.: Sealed in dry,Room Temperature
solubility: Chloroform, DCM, Methanol
form: Liquid
color: Clear slightly yellow
InChI: InChI=1S/C9H9ClO2/c1-12-9(11)6-7-2-4-8(10)5-3-7/h2-5H,6H2,1H3
InChIKey: WWIYGBWRUXQDND-UHFFFAOYSA-N
SMILES: C1(CC(OC)=O)=CC=C(Cl)C=C1
CAS DataBase Reference: 52449 · 52449-43-1(CAS DataBase Reference)
NIST Chemistry Reference: 4 · Benzeneacetic acid, 4-chloro-, methyl ester(52449-43-1)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302
Precautionary statements: 280 · P280-P305+P351+P338
Risk Statements: 36 · 36/37/38
Safety Statements: 24 · 24/25-36/37/39
HS Code: 29420000 · 29420000

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (100%)

Safety data

hs_code: 29420000
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
safety_code: 24/25-36/37/39
Hazard statements: H302
Precautionary statements: P280-P305+P351+P338

Chemistry & industry

Applications

Uses(4-Chlorophenyl)acetic Acid Methyl Ester is an intermediate in the synthesis of 4-Chloro-N-(2-hydroxypropyl)benzeneacetamide (C368125), a reagent in the synthesis of Lorcaserin Hydrochloride (L469890).