CAS 35590-37-5 5-Bromonicotinonitrile (HCID 736793)

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Basic information

CAS: 35590-37-5
Standard SMILES: N#Cc1cncc(Br)c1
InChIKey: FTFFHWWIPOQCBC-UHFFFAOYSA-N
Molecular formula: C6H3BrN2
Average molar mass: 183.01 g/mol
Monoisotopic mass: 181.9479602

Names & identifiers

Preferred name: 5-Bromonicotinonitrile
IUPAC: 5-bromopyridine-3-carbonitrile
English name: 5-Bromonicotinonitrile
Molecular formula: C6H3BrN2
Molecular weight: 183.01

Names & synonyms

5-bromonicotinonitrile35590-37-5DTXSID80353102RefChem:302057DTXCID90304165625-836-93-Bromo-5-cyanopyridine5-bromopyridine-3-carbonitrile5-Bromo-3-cyanopyridine3-cyano-5-bromopyridineMFCD001743635-bromo-nicotinonitrile

Show more names

6-Amino-4-Chloro-3-Cyanopyridine5-BromocyanineBUTTPARK 29\04-94AKOS BBS-00003122IFLAB-BB F2124-00635-Bromonicotinitrile

5-BROMO-3-PYRIDINECARBONITRILESCHEMBL2489265-Bromo-3-cyanopyridine, 97%AKOS000268637CS-W002478AC-3513FS-1107BP-12631

Database identifiers

CAS: 35590-37-5
PubChem CID: 736793
DTXSID: DTXSID80353102
ChEMBL: CHEMBL4516373
EC Number: 625-836-9
Nikkaji: J992.541D

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 36.7 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 0
Heavy atoms: 9
Formal charge: 0
Complexity: 137

Physicochemical properties

Melting point: 103 · 103-107 °C(lit.)
Boiling point: 228.8 · 228.8±20.0 °C(Predicted)
Density: 1.72 · 1.72±0.1 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: Chloroform (Heated), Ethyl Acetate (Slightly), Methanol (Slightly)
form: Solid
pka: -0.57 · -0.57±0.20(Predicted)
color: Pale Yellow to Yellow
InChI: InChI=1S/C6H3BrN2/c7-6-1-5(2-8)3-9-4-6/h1,3-4H
InChIKey: FTFFHWWIPOQCBC-UHFFFAOYSA-N
SMILES: C1=NC=C(Br)C=C1C#N
CAS DataBase Reference: 35590 · 35590-37-5(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (14%): 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)

Aggregated GHS information provided per 50 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (14%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
ridadr: 3276
hs_code: 29333990
risk_code: 36/37/38-20/21/22
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,Xn
hazard_note: Irritant
safety_code: 26-36-36/37/39
hazard_class: 6.1
Storage Class: 11 - Combustible Solids
packing_group: III
target organs: Respiratory system
Hazard statements: H315-H319-H335
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities

Chemistry & industry

Applications · 1 item

Uses5-Bromonicotinonitrile serves as a reagent in the synthesis of 5-[(1R,5S)-3,6-Diazabicyclo[3.2.0]heptan-6-yl]nicotinonitrile (A-366833, a novel nicotinic acetylcholine receptor (nAChR) ligand), reacting with (1S,5S)-benzyl 3,6-diazabicyclo[3.2.0]heptane-3-carboxylate[2].