Methyl 4-chlorobenzoate

HCID 14307CAS 1126-46-1
Substructure searchFind similar structures

Basic information

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

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

Safety & regulation

GHS classification

GHS Classification · 4 items

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

Chemistry & industry

Uses & manufacturing

General Manufacturing InformationBenzoic acid, 4-chloro-, methyl ester: ACTIVE
Applications · 2 items

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

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
常州帝通化工有限公司+86-0519-88298848 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
湖北永阔科技有限公司027-59223108 15972152991 · [email protected]
Shandong chuangyingchemical Co., Ltd.18853181302 · [email protected]

Related reactions

55 records
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Linked notes

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