Methyl 2-(4-chlorophenyl)-3-methylbutyrate
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Basic information
- CAS
104486-05-7- Standard SMILES
COC(=O)C(c1ccc(Cl)cc1)C(C)C- InChIKey
YLOVJTBYAMJJPN-UHFFFAOYSA-N- Molecular formula
- C12H15ClO2
- Average molar mass
- 226.7 g/mol
- Monoisotopic mass
- 226.0760574
Overview
structure given in first source; RN given refers to the (14C) methyl-labeled cpd
Names & identifiers
- Preferred name
- Methyl 2-(4-chlorophenyl)-3-methylbutyrate
- IUPAC
- methyl 2-(4-chlorophenyl)-3-methylbutanoate
- English name
- Benzeneacetic acid, 4-chloro-a-(1-Methylethyl)-, Methyl ester
- Molecular formula
- C12H15ClO2
- Molecular weight
- 226.6993
Names & synonyms
MCPMB104486-05-7Methyl 2-(4-chlorophenyl)-3-methylbutyrateRefChem:157267methyl 2-(4-chlorophenyl)-3-methylbutanoate86618-06-62-(4-Chloro-phenyl)-3-methyl-butyric acid methyl esterMFCD12913650(S)-2-(4-CHLORO-PHENYL)-3-METHYL-BUTYRIC ACID METHYL ESTER(R)-2-(4-Chloro-phenyl)-3-methyl-butyric acid methyl esterSCHEMBL2423106Benzeneacetic acid, 4-chloro-a-(1-Methylethyl)-, Methyl ester, (R)-
Show more names
Benzeneacetic acid, 4-chloro-α-(1-methylethyl)-, methyl esterBenzeneacetic acid, 4-chloro-a-(1-Methylethyl)-, Methyl ester
DTXSID00908996YLOVJTBYAMJJPN-UHFFFAOYSA-NLDA61806AKOS008901969SB32617SB35106SB39167AS-43737
Database identifiers
- CAS
104486-05-7、86618-06-6- PubChem CID
- 128588
- DTXSID
DTXSID00908996- EC Number
- 835-036-3
Properties
Computed structural propertiesFilling in
- XLogP
- 3.7
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 4
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 208
Physicochemical properties
- Boiling point
- 280.9 · 280.9±15.0 °C(Predicted)
- Density
- 1.106 · 1.106±0.06 g/cm3(Predicted)
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 319 · H319-H302-H335-H315
- Precautionary statements
- 264 · P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
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 (100%): 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)
The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H319-H302-H335-H315
- Precautionary statements
- P264-P280-P305+P351+P338-P337+P313P-P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Related reactions
2 records
Compound notes
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