CAS 40872-87-5 Methyl 3-Amino-4-chlorobenzoate (HCID 593055)

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Basic information

CAS: 40872-87-5
Standard SMILES: COC(=O)c1ccc(Cl)c(N)c1
InChIKey: LOCJPOYKBUUVKU-UHFFFAOYSA-N
Molecular formula: C8H8ClNO2
Average molar mass: 185.61 g/mol
Monoisotopic mass: 185.0243562

Names & identifiers

Preferred name: Methyl 3-Amino-4-chlorobenzoate
IUPAC: methyl 3-amino-4-chlorobenzoate
English name: Methyl 3-amino-4-chlorobenzoate
Molecular formula: C8H8ClNO2
Molecular weight: 185.61

Names & synonyms

Methyl 3-amino-4-chlorobenzoate40872-87-5DTXSID10343910RefChem:157440DTXCID40294986676-158-5LOCJPOYKBUUVKU-UHFFFAOYSA-N3-Amino-4-chlorobenzoic Acid Methyl EsterMFCD034705333-Amino-4-Chlorobenzoic Acid Methylesterbenzoic acid, 3-amino-4-chloro-, methyl estermethyl 3-amino-4-chloro-benzoate

Show more names

Methyl 3-Amino-4-chlorobenzeneMETHYL, 4-CHLORO-3-AMINOBENZOATEMethyl3-Amino-4-chlorobenzoate>3-amino-4-chloro-2-methylbenzoateAmino chlorobenzoic acid methyl esterMethyl 3-AMino-4-chlorobenzoate, 98.0%(GC&T

Intedanib Impurity 5METHYL3-AMINO-4-CHLOROBENZOATEGEW7YM92C4SCHEMBL51589IFLab1_001610SCHEMBL30391548Methyl 4-chloro-3-aminobenzoate2-Chloro-5-methoxycarbonylaniline

Database identifiers

CAS: 40872-87-5
PubChem CID: 593055
DTXSID: DTXSID10343910
UNII: GEW7YM92C4
EC Number: 676-158-5
Nikkaji: J62.006H

Properties

Computed structural properties

XLogP: 2.1
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: 83 °C · 83 °C
Boiling point: 292.1 · 292.1±20.0 °C(Predicted)
Density: 1.311 · 1.311±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
form: crystalline powder
pka: 1.51 · 1.51±0.10(Predicted)
color: Pale lemon/gold
InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)5-2-3-6(9)7(10)4-5/h2-4H,10H2,1H3
InChIKey: LOCJPOYKBUUVKU-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Cl)C(N)=C1
CAS DataBase Reference: 40872 · 40872-87-5(CAS DataBase Reference)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319
Precautionary statements: 264 · P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313

Safety & regulation

GHS classification

GHS Classification · 6 items

This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (80%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (80%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (60%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Reported as not meeting GHS hazard criteria per 1 of 5 reports by companies.；There are 4 notifications provided by 4 of 5 reports by companies with hazard statement code(s).；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.