Methyl 4-chlorobenzoate
Basic information
- CAS
1126-46-1- Standard SMILES
COC(=O)c1ccc(Cl)cc1- InChIKey
LXNFVVDCCWUUKC-UHFFFAOYSA-N- Molecular formula
- C8H7ClO2
- Average molar mass
- 170.59 g/mol
- Monoisotopic mass
- 170.01345714
Names & identifiers
- Preferred name
- Methyl 4-chlorobenzoate
- IUPAC
- methyl 4-chlorobenzoate
- English name
- Methyl 4-chlorobenzoate
- Molecular formula
- C8H7ClO2
- Molecular weight
- 170.59
Names & synonyms
Methyl 4-chlorobenzoate1126-46-14-Chlorobenzoic acid methyl esterMETHYL P-CHLOROBENZOATEBenzoic acid, 4-chloro-, methyl esterBenzoic acid, p-chloro-, methyl esterNSC 8366p-chlorobenzoic acid methyl esterUNII-M0U80J80VAEINECS 214-420-9AI3-23578M0U80J80VA
Show more names
orobenzoateChlorophenyl MethylRARECHEM AL BF 0077METHYL 4-CHLOROBENZODecitabine Impurity DDecitabine Impurity 42Decitabine Impurity DCY
methyl-p-chlorobenzoateNSC-8366Methyl ester of p-chlorobenzoic acid4-(METHOXYCARBONYL)CHLOROBENZENEDTXSID50221484-CARBOMETHOXYPHENYL CHLORIDE5-CHLORO-2-BENZOIC ACID METHYL ESTERRefChem:157606
Database identifiers
- CAS
1126-46-1- PubChem CID
- 14307
- DTXSID
DTXSID5022148- UNII
- M0U80J80VA
- EC Number
- 214-420-9
- Nikkaji
- J47.050C
Properties
Computed structural properties
- XLogP
- 2.8
- Topological polar surface area
- 26.3 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 139
Experimental & physicochemical properties
SpringerMaterials Properties13C nuclear magnetic resonance spectrum
LogP2.76
Physicochemical properties
- Melting point
- 42 · 42-44 °C (lit.)
- Boiling point
- 136 · 136-137°C 10mm
- Density
- 1 · 1,382 g/cm3
- refractive index
- 1.58 · 1.5800 (estimate)
- Flash point
- 224 °F · 224 °F
- storage temp.
- Keep in dark place,Sealed in dry,Room Temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Solid
- color
- Off-White
- Merck
- 14 · 14,2125
- BRN
- 1564310 · 1564310
- InChI
- 1S/C8H7ClO2/c1-11-8(10)6-2-4-7(9)5-3-6/h2-5H,1H3
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
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationChemical: Benzoic acid, 4-chloro-, methyl ester
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- Eyeshields, Gloves, type N95 (US)
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29163990
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 24/25
- hazard_class
- IRRITANT
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H335-H319-H315
- Precautionary statements
- P264-P280-P302+P352-P321-P332+P313-P362-P264-P280-P305+P351+P338-P337+P313P
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzoic acid, 4-chloro-, methyl ester: ACTIVE
Applications
UsesMethyl 4-chlorobenzoate was used in quantitative determination of chlorophenoxyisobutyrate (CPIB) and salicylic acid, the metabolites of clofibrate and aspirin, by GC-MS method.
General DescriptionMethyl 4-chlorobenzoate undergoes room temperature Pd-mediated hydrodehalogenation with KF and polymethylhydrosiloxane (PMHS) to yield methyl benzoate. It undergoes Suzuki-Miyaura coupling reaction with phenylboronic acid in the presence of bis-carbene palladium complex catalyst to yield methyl-(4-phenyl)-benzoate.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
55 records
Compound notes
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