Methyl (2-chlorophenyl)acetate
Basic information
- CAS
57486-68-7- 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 Ų
- 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
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (33.3%)
Safety data
- wgk
- WGK 3
- hs_code
- 29163990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 24/25
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H302
- Hazard Classifications
- Acute Tox. 4 Oral
- Precautionary statements
- P264-P270-P301+P312-P501
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
16 records
Compound notes
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