2-Amino-5-bromo-3-chlorobenzoic acid

HCID 827979CAS 58026-21-4

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Basic information

Standard SMILES: Nc1c(Cl)cc(Br)cc1C(=O)O
InChIKey: WYPQWEYJRBPSKL-UHFFFAOYSA-N
Molecular formula: C7H5BrClNO2
Average molar mass: 250.48 g/mol
Monoisotopic mass: 248.91921818

Names & identifiers

Preferred name: 2-Amino-5-bromo-3-chlorobenzoic acid
IUPAC: 2-amino-5-bromo-3-chlorobenzoic acid
English name: 2-amino-5-bromo-3-chlorobenzoic acid
Molecular formula: C7H5BrClNO2
Molecular weight: 250.48

Names & synonyms

2-amino-5-bromo-3-chlorobenzoic acid58026-21-4RefChem:85245816-264-2MFCD00839522Benzoic acid, 2-amino-5-bromo-3-chloro-2-Amino-5-bromo-3-chloro-benzoic acidAE-848/30748003SCHEMBL1571554WYPQWEYJRBPSKL-UHFFFAOYSA-NDTXSID001290361ICA02621

Show more names

2-amino-5-bromo-3-chlorobenzenemacetic acid

2-amino-5-bromo-3-chlorobenzoicacid2-amino-5-bromo-3chlorobenzoic acidSBB1007972-amino-3-chloro-5-bromobenzoic acidAKOS0001142762-Amino-5-bromo-3-chloro-benzoic?acidAS-41196DA-42034

Database identifiers

CAS: 58026-21-4
PubChem CID: 827979
DTXSID: DTXSID001290361
EC Number: 816-264-2

Properties

Computed structural properties

XLogP: 2.6
Topological polar surface area: 63.3 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 12
Formal charge: 0
Complexity: 190

Physicochemical properties

Melting point: 210 · 210-211 °C
Boiling point: 344 · 344.0±42.0 °C(Predicted)
Density: 1.892 · 1.892±0.06 g/cm3(Predicted)
storage temp.: RT, protect from light
pka: 4.18 · 4.18±0.10(Predicted)
Appearance: White to off-white Solid
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 280 · P280-P305+P351+P338
HS Code: 2916399090 · 2916399090

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.