3-Bromobenzamide

HCID 89807

Notes Reactions

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Basic information

CAS: 22726-00-7
Standard SMILES: NC(=O)c1cccc(Br)c1
InChIKey: ODJFDWIECLJWSR-UHFFFAOYSA-N
Molecular formula: C7H6BrNO
Average molar mass: 200.03 g/mol
Monoisotopic mass: 198.96327591

Names & identifiers

Preferred name: 3-Bromobenzamide
IUPAC: 3-bromobenzamide
English name: 3-Bromobenzamide
Molecular formula: C7H6BrNO
Molecular weight: 200.03

Names & synonyms

3-Bromobenzamide22726-00-7Benzamide, 3-bromo-m-Bromobenzamide3-bromobenzenecarboxamideNSC-81217694N917Z7TDTXSID5022277UNII-694N917Z7TNSC 81217RefChem:93235DTXCID502277

Show more names

META-BROMOBENZAMIDETIMTEC-BB SBB009893Bromophenyl formamide3-(Carbamoyl)bromobenzene

607-149-6Benzamide, m-bromo-MFCD000171273-Bromo-benzamideCHEMBL1226903-bromophenylcarboxamide3-Bromobenzoic acid amideSCHEMBL163949

Database identifiers

CAS: 22726-00-7
PubChem CID: 89807
DTXSID: DTXSID5022277
ChEMBL: CHEMBL122690
UNII: 694N917Z7T
EC Number: 607-149-6
Nikkaji: J1.245.411B

Properties

Computed structural properties

XLogP: 1.6
Topological polar surface area: 43.1 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 1
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 138

Experimental & physicochemical properties

LogP1.65

Physicochemical properties

Melting point: 156 · 156-159℃
Boiling point: 297.4 · 297.4±23.0 °C(Predicted)
Density: 1.61 · 1.61
refractive index: 1.55 · 1.5500 (estimate)
Flash point: 134 ℃ · 134℃
storage temp.: Sealed in dry,Room Temperature
pka: 15.38 · 15.38±0.50(Predicted)
form: Solid
color: White
InChI: 1S/C7H6BrNO/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H2,9,10)
InChIKey: ODJFDWIECLJWSR-UHFFFAOYSA-N
SMILES: BrC1=CC(C(N)=O)=CC=C1
CAS DataBase Reference: 22726 · 22726-00-7(CAS DataBase Reference)
FDA UNII: 694 N917Z7T · 694N917Z7T
UNSPSC Code: 12352200 · 12352200
NACRES: 21 · NA.21
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi,Xn
Risk Statements: 22 · 22
WGK Germany: 3 · WGK 3
HS Code: 29242990 · 29242990
Storage Class: 11 · 11 - Combustible Solids
Hazard Classifications: 4 Oral · Acute Tox. 4 Oral