CAS 1171131-04-6 Ethyl 2-amino-3-bromo-5-methylbenzoate (HCID 54594338)

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Basic information

CAS: 1171131-04-6
Standard SMILES: CCOC(=O)c1cc(C)cc(Br)c1N
InChIKey: JWLQBNSDENZEGI-UHFFFAOYSA-N
Molecular formula: C10H12BrNO2
Average molar mass: 258.11 g/mol

Names & identifiers

Preferred name: Ethyl 2-amino-3-bromo-5-methylbenzoate
IUPAC: ethyl 2-amino-3-bromo-5-methylbenzoate

Names & synonyms

ethyl 2-amino-3-bromo-5-methylbenzoate1171131-04-6RefChem:594126864-562-6SCHEMBL2821342JWLQBNSDENZEGI-UHFFFAOYSA-NWWB13104ethyl2-amino-3-bromo-5-methylbenzoateEN300-80724

Database identifiers

CAS: 1171131-04-6
PubChem CID: 54594338
EC Number: 864-562-6

Properties

Computed structural properties

XLogP: 3.1
Topological polar surface area: 52.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 3
Heavy atoms: 14
Formal charge: 0
Complexity: 210

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, 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.