Methyl 4-chloroanthranilate

HCID 80001

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Basic information

CAS: 5900-58-3
Standard SMILES: COC(=O)c1ccc(Cl)cc1N
InChIKey: YPSSCICDVDOEAI-UHFFFAOYSA-N
Molecular formula: C8H8ClNO2
Average molar mass: 185.61 g/mol
Monoisotopic mass: 185.02435618

Names & identifiers

Preferred name: Methyl 4-chloroanthranilate
IUPAC: methyl 2-amino-4-chlorobenzoate
English name: 2-AMINO-4-CHLOROBENZOIC ACID
Molecular formula: C8H8ClNO2
Molecular weight: 185.61

Names & synonyms

Methyl 2-amino-4-chlorobenzoate5900-58-3Methyl 4-chloroanthranilateBenzoic acid, 2-amino-4-chloro-, methyl esterEINECS 227-593-0DTXSID90207743NSC 400871RefChem:157605DTXCID40130234227-593-0YPSSCICDVDOEAI-UHFFFAOYSA-NMFCD00017568

Show more names

2,4-ACBARARECHEM AL BO 0400TIMTEC-BB SBB003711LABOTEST-BB LT004542982-Amino-4-chlorobenzoic2-CARBOXY-5-CHLOROANILINE4-CHLORO-2-AMINOBENZOIC ACID3-AMINO-4-CARBOXY-1-CHLOROBENZENE

2-amino-4-chlorobenzoic acid methyl ester2-amino-4-chloro-benzoic acid methyl esterCHEMBL12344774-chloroanthranilic acid methyl esterNSC-400871Methyl2-amino-4-chlorobenzoate3ms9BWN3H69QRA

Database identifiers

CAS: 5900-58-3
PubChem CID: 80001
DTXSID: DTXSID90207743
ChEMBL: CHEMBL1234477
UNII: BWN3H69QRA
EC Number: 227-593-0
Nikkaji: J81.116E

Properties

Computed structural properties

XLogP: 3.3
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: 66 · 66-71 °C
Boiling point: 284 · 284.0±20.0 °C(Predicted)
Density: 1.311 · 1.311±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
form: solid
pka: 1.33 · 1.33±0.10(Predicted)
color: Light brown
BRN: 1072895 · 1072895
InChI: InChI=1S/C8H8ClNO2/c1-12-8(11)6-3-2-5(9)4-7(6)10/h2-4H,10H2,1H3
InChIKey: YPSSCICDVDOEAI-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(Cl)C=C1N
CAS DataBase Reference: 5900 · 5900-58-3(CAS DataBase Reference)
FDA UNII: 3 H69QRA · BWN3H69QRA
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 280 a-P304+P340-P405-P501a-P261-P305+P351+P338 · P280a-P304+P340-P405-P501a-P261-P305+P351+P338
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 26 · 26-36
WGK Germany: 3 · 3
RTECS: 1570000 · DG1570000
HS Code: 29224999 · 29224999
REACH Registrations: Active

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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.