Methyl 4-Amino-2-chlorobenzoate

HCID 11839197CAS 46004-37-9

Substructure search Find similar structures

Basic information

Standard SMILES: COC(=O)c1ccc(N)cc1Cl
InChIKey: DSHBGNPOIBSIOQ-UHFFFAOYSA-N
Molecular formula: C8H8ClNO2
Average molar mass: 185.61 g/mol
Monoisotopic mass: 185.02435618

Names & identifiers

Preferred name: Methyl 4-Amino-2-chlorobenzoate
IUPAC: methyl 4-amino-2-chlorobenzoate
English name: Methyl 4-amino-2-chlorobenzoate
Molecular formula: C8H8ClNO2
Molecular weight: 185.61

Names & synonyms

methyl 4-amino-2-chlorobenzoate46004-37-9DTXSID40474261RefChem:355536DTXCID80425075676-303-24-Amino-2-chlorobenzoic acid methyl esterMFCD03840484METHYL 2-CHLORO-4-AMINOBENZOATEBenzoic acid, 4-amino-2-chloro-, methyl esterMethyl4-amino-2-chlorobenzoate4-AMINO-2-CHLORO-BENZOIC ACID METHYL ESTER

Show more names

LIXI-003AKOS BB-3102METHYL 4-AMINO-2-CHLOROBENZOATE 99%2-chioro-4-aminobenzoic acid methyl ester2-chloro-4-amino benzoic acid methyl estermethyl 4-amino-2-chlorobenzoate(SALTDATA: FREE)

methyl 4-amino-2-chloro-benzoateChloroprocaine Impurity 12AN-584/43393256SCHEMBL145288m-chloro-p-methoxycarbonylanilineDSHBGNPOIBSIOQ-UHFFFAOYSA-Nmethyl-2-chloro-4-amino-benzoateCL8558

Database identifiers

CAS: 46004-37-9
PubChem CID: 11839197
DTXSID: DTXSID40474261
EC Number: 676-303-2
Nikkaji: J89.514H

Properties

Computed structural properties

XLogP: 2.7
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 2
Heavy atoms: 12
Formal charge: 0
Complexity: 174

Physicochemical properties

Melting point: 112 · 112-114°C
Boiling point: 334.2 · 334.2±22.0 °C(Predicted)
Density: 1.311 · 1.311±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Chloroform
form: powder to crystal
pka: 1.41 · 1.41±0.10(Predicted)
color: White to Almost white
InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(10)4-7(6)9/h2-4H,10H2,1H3
InChIKey: DSHBGNPOIBSIOQ-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(N)C=C1Cl
CAS DataBase Reference: 46004 · 46004-37-9(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07,GHS02
Signal word: Danger
Hazard statements: 319 · H319-H335-H336-H225
Precautionary statements: 501 · P501-P261-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P304+P340+P312-P403+P233-P403+P235-P405
HS Code: 2916399090 · 2916399090

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 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 CategoriesSkin Irrit. 2 (100%)

Safety data

hs_code: 2916399090
Signal word: Danger
Symbol(GHS): GHS07,GHS02
Hazard statements: H319-H335-H336-H225
Precautionary statements: P501-P261-P240-P210-P233-P243-P241-P242-P271-P264-P280-P370+P378-P337+P313-P305+P351+P338-P303+P361+P353-P304+P340+P312-P403+P233-P403+P235-P405

Chemistry & industry

Applications

UsesMethyl 4-Amino-2-chlorobenzoate is used as a reagent to synthesize selective LXR agonists that increase HDL levels and reverse cholesterol transport in mice.