CAS 7206-70-4 4-Amino-5-chloro-2-methoxybenzoic acid (HCID 81626)

Substructure search Find similar structures

Basic information

CAS: 7206-70-4
Standard SMILES: COc1cc(N)c(Cl)cc1C(=O)O
InChIKey: RVEATKYEARPWRE-UHFFFAOYSA-N
Molecular formula: C8H8ClNO3
Average molar mass: 201.61 g/mol
Monoisotopic mass: 201.0192708

Names & identifiers

Preferred name: 4-Amino-5-chloro-2-methoxybenzoic acid
IUPAC: 4-amino-5-chloro-2-methoxybenzoic acid
English name: 4-Amino-5-chloro-2-methoxybenzoic acid
Molecular formula: C8H8ClNO3
Molecular weight: 201.61

Names & synonyms

4-Amino-5-chloro-2-methoxybenzoic acid7206-70-44-Amino-5-chloro-o-anisic acidBenzoic acid, 4-amino-5-chloro-2-methoxy-2-methoxy-4-amino-5-chlorobenzoic acidEINECS 230-582-3PQ8L2L84ELDTXSID502223915-CHLORO-4-AMINO-2-ETHOXYBENZOIC ACID5-Chloro-4-amino-2-methoxybenzoic acid4-amino-5-chloro-3-methoxybenzoic acidO-ANISIC ACID, 4-AMINO-5-CHLORO-

Show more names

EU-0018508AURORA 22274Oprea1_036404A1961/0082485TimTec1_000243340871_ALDRICHTIMTEC-BB SBB003531LABOTEST-BB LT00012595

4-amino-5-chloro-2-(methyloxy)benzoic acidMETOCLOPRAMIDE IMPURITY C [EP IMPURITY]METOCLOPRAMIDE IMPURITY C (EP IMPURITY)RefChem:517932DTXCID50144882230-582-3MFCD00038794MetocloprCmide EP Impurity C

Database identifiers

CAS: 7206-70-4
PubChem CID: 81626

Properties

Computed structural properties

XLogP: 2.1
Topological polar surface area: 72.6 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 13
Formal charge: 0
Complexity: 200

Physicochemical properties

Melting point: 206 °C · 206 °C (dec.) (lit.)
Boiling point: 369.7 · 369.7±42.0 °C(Predicted)
Density: 1.3639 · 1.3639 (rough estimate)
refractive index: 1.58 · 1.5800 (estimate)
storage temp.: Keep in dark place,Inert atmosphere,Room temperature
solubility: DMSO (Slightly), Methanol (Slightly)
form: Powder
pka: 4.38 · 4.38±0.10(Predicted)
color: White to slightly beige
Major Application: peptide synthesis
InChI: InChI=1S/C8H8ClNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)
InChIKey: RVEATKYEARPWRE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Cl)=C(N)C=C1OC
CAS DataBase Reference: 7206 · 7206-70-4(CAS DataBase Reference)
FDA UNII: 8 L2L84EL · PQ8L2L84EL

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (97.9%): 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 48 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.