CAS 2486-71-7 4-Amino-3-chlorobenzoic acid (HCID 17211)

Overview

structure in first source

Names & identifiers

Preferred name: 4-Amino-3-chlorobenzoic acid
IUPAC: 4-amino-3-chlorobenzoic acid
English name: 4-Amino-3-chlorobenzoic acid
Molecular formula: C7H6ClNO2
Molecular weight: 171.58

Names & synonyms

4-AMINO-3-CHLOROBENZOIC ACID2486-71-7DTXSID00179563GBC9H9RW4TNSC-2121323-chloro-PABARefChem:97731DTXCID60102054219-630-4Benzoic acid, 4-amino-3-chloro-4-Amino-3-chloro-benzoic acid4-amino-3-chlorbenzoic acid

Show more names

BUTTPARK 29\06-534-Amino-3-chlorobeRARECHEM AL BO 0579Curcumin Impurity 64-Amino-3-chlorobenz3-chloro-4-aminobenzoate4-Carboxy-2-chloroaniline4-Amino-3-chlorobenzioc acid

3-chloro-4-aminobenzoic acidMFCD004604234-Amino-3-chlorobenzoic acid, 97%4-amino 3-chloro benzoic acidNSC212132SY0090774-Amino-3-chlorobenzoicacid4-Amnio-3-chlorobenzioc acid

Database identifiers

CAS: 2486-71-7
PubChem CID: 17211
DTXSID: DTXSID00179563
ChEMBL: CHEMBL3278368
UNII: GBC9H9RW4T
EC Number: 219-630-4
Nikkaji: J80.503C

Properties

Computed structural properties

XLogP: 1.8
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 163

Experimental & physicochemical properties

LogP2.35

Physicochemical properties

Melting point: 228 °C · 228 °C
Boiling point: 341.2 · 341.2±27.0 °C(Predicted)
Density: 1.476 · 1.476±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: soluble in Methanol
form: powder to crystal
pka: 4.49 · 4.49±0.10(Predicted)
color: White to Orange to Green
Major Application: peptide synthesis
InChI: 1S/C7H6ClNO2/c8-5-3-4(7(10)11)1-2-6(5)9/h1-3H,9H2,(H,10,11)
InChIKey: YIYBPEDZAUFQLO-UHFFFAOYSA-N
SMILES: Nc1ccc(cc1Cl)C(O)=O
CAS DataBase Reference: 2486 · 2486-71-7(CAS DataBase Reference)
FDA UNII: 9 H9RW4T · GBC9H9RW4T
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P264-P270-P301+P312-P302+P352-P305+P351+P338
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36/37
WGK Germany: 3 · 3
HazardClass: IRRITANT
HS Code: 29224999 · 29224999
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 OralEye · Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.3% (1 of 43) of reports.

Warning

H302 (93%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (93%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29224999
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn
safety_code: 26-36/37
hazard_class: IRRITANT
Storage Class: 11 - Combustible Solids
target organs: Respiratory system
Hazard statements: H302-H315-H319-H335
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
Precautionary statements: P261-P264-P270-P301+P312-P302+P352-P305+P351+P338

Chemistry & industry

Applications

Uses4-Amino-3-chlorobenzoic Acid is a reagent used in the synthesis of orally bioavailable 1H-Pyrrolo[3,2-c]pyridine inhibitors of mitotic kinase MPS1which is overexpressed in cancer cell lines.