5-Bromonicotinamide

HCID 1808CAS 28733-43-9

Substructure search Find similar structures

Basic information

Standard SMILES: NC(=O)c1cncc(Br)c1
InChIKey: YOQRXZIMSKLRCY-UHFFFAOYSA-N
Molecular formula: C6H5BrN2O
Average molar mass: 201.02 g/mol
Monoisotopic mass: 199.95852488

Names & identifiers

Preferred name: 5-Bromonicotinamide
IUPAC: 5-bromopyridine-3-carboxamide
English name: 5-Bromonicotinamide
Molecular formula: C6H5BrN2O
Molecular weight: 201.02

Names & synonyms

5-bromonicotinamide5-Bromo-3-pyridinecarboxamide5-bromopyridine-3-carboxamide3-Pyridinecarboxamide, 5-bromo-Nicotinamide, 5-bromo-FCT9J0CUP7BRN 0115921DTXSID00182890UNII-FCT9J0CUP75-22-02-00182 (Beilstein Handbook Reference)RefChem:102207DTXCID40105381

Show more names

AKOS BBS-000031235-BrominicinamideBUTTPARK 146\04-27IFLAB-BB F2124-00645-Bromonicatinamide5-bromo-nicotinamidHybutimibe Impurity 35-Bromonicotinamide >5-Bromonicotinamide,99%

3-Pyridinecarboxamide, 5-bromo-(9CI)626-875-428733-43-9MFCD001739195-Bromo-nicotinamideHMS3604K17CS-W015578B3536

Database identifiers

CAS: 28733-43-9
PubChem CID: 1808
DTXSID: DTXSID00182890
UNII: FCT9J0CUP7
EC Number: 626-875-4
Nikkaji: J431.803J

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 56 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 140

Experimental & physicochemical properties

DrugsPharmaceuticals -> Listed in ZINC15

Physicochemical properties

Melting point: 219 · 219-223 °C
Boiling point: 315.5 · 315.5±27.0 °C(Predicted)
Density: 1.71 · 1.710±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
form: Powder
pka: 14.21 · 14.21±0.50(Predicted)
color: Off-white to light pink
InChI: InChI=1S/C6H5BrN2O/c7-5-1-4(6(8)10)2-9-3-5/h1-3H,(H2,8,10)
InChIKey: YOQRXZIMSKLRCY-UHFFFAOYSA-N
SMILES: C1=NC=C(Br)C=C1C(N)=O
CAS DataBase Reference: 28733 · 28733-43-9(CAS DataBase Reference)
FDA UNII: 9 J0CUP7 · FCT9J0CUP7
UNSPSC Code: 12352100 · 12352100
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H315-H319-H335
Precautionary statements: 261 · P261-P305+P351+P338-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P280a-P304+P340-P405-P501a
target organs: Respiratory system
PPE: 95 · dust mask type N95 (US), Eyeshields, Gloves
Hazard Codes: Xn,Xi
Risk Statements: 22 · 22-36/37/38
Safety Statements: 26 · 26-36-37/39
WGK Germany: 3 · 3
RTECS: 4170000 · QS4170000
HazardClass: IRRITANT
HS Code: 29333990 · 29333990
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 · 4 items

Warning

H302 (90.9%): 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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (90.9%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
rtecs: QS4170000
hs_code: 29333990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
safety_code: 26-36-37/39
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-P305+P351+P338-P264-P270-P280-P301+P312+P330-P302+P352+P332+P313+P362+P364-P305+P351+P338+P337+P313-P501-P280a-P304+P340-P405-P501a