Nicotinoyl chloride

HCID 82604CAS 10400-19-8

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Basic information

Standard SMILES: O=C(Cl)c1cccnc1
InChIKey: ATBIAJXSKNPHEI-UHFFFAOYSA-N
Molecular formula: C6H4ClNO
Average molar mass: 141.55 g/mol
Monoisotopic mass: 140.9981414

Names & identifiers

Preferred name: Nicotinoyl chloride
IUPAC: pyridine-3-carbonyl chloride
English name: NICOTINYL CHLORIDE HYDROCHLORIDE
Molecular formula: C6H4ClNO
Molecular weight: 141.56

Names & synonyms

Nicotinoyl chloride10400-19-83-Pyridinecarbonyl chloride7Y3X2E4XUGEINECS 233-863-9DTXSID40146214RefChem:165756DTXCID8068705233-863-9ATBIAJXSKNPHEI-UHFFFAOYSA-Npyridine-3-carbonyl chloridenicotinyl chloride hydrochloride

Show more names

NicotinylchloridePYRIDINE 3-CARBONYL CHLORIDE3-Pyridinecarboxylic acid chloridePyridine-3-carboxylic acid chlorideNicotinoyl chloride (6CI, 7CI, 8CI)Nicotinyl Chloride Hydrochloride BitmapNICOTINYL CHLORIDE HYDROCHLORIDE ISO 9001：2015 REACH

nicotinoylchloride3-pyridylcarbonyl chlorideMFCD00464814NICOTINIC ACID CHLORIDEnicotinic chlorideNicotinoyl chloride #UNII-7Y3X2E4XUGSCHEMBL1414

Database identifiers

CAS: 10400-19-8
PubChem CID: 82604
DTXSID: DTXSID40146214
UNII: 7Y3X2E4XUG
EC Number: 233-863-9
Nikkaji: J39.100J

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 30 Å²
Hydrogen bond donors: 0
Hydrogen bond acceptors: 2
Rotatable bonds: 1
Heavy atoms: 9
Formal charge: 0
Complexity: 116

Physicochemical properties

Melting point: 149 · 149-155 C
Boiling point: 215 ℃ · 215℃
Density: 1.297 · 1.297
Flash point: 84 ℃ · 84℃
pka: 2.63 · 2.63±0.10(Predicted)
form: solid
InChI: 1S/C6H4ClNO/c7-6(9)5-2-1-3-8-4-5/h1-4H
InChIKey: ATBIAJXSKNPHEI-UHFFFAOYSA-N
SMILES: ClC(C1=CC=CN=C1)=O
FDA UNII: 7 Y3X2E4XUG · 7Y3X2E4XUG
UNSPSC Code: 12352106 · 12352106
NACRES: 21 · NA.21
Symbol(GHS): 5 · GHS05
Signal word: Danger
Hazard statements: 314 · H314
Precautionary statements: 260 · P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363
Hazard Codes: C
Risk Statements: 34 · 34
Safety Statements: 26 · 26-27-36/37/39-45
WGK Germany: 3 · WGK 3
Storage Class: 8 A · 8A - Combustible corrosive hazardous materials
Hazard Classifications: 1 B · Skin Corr. 1B

Safety & regulation

Safety data

wgk: WGK 3
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-27-36/37/39-45
Storage Class: 8A - Combustible corrosive hazardous materials
Hazard statements: H314
Hazard Classifications: Skin Corr. 1B
Precautionary statements: P260-P280-P303+P361+P353-P304+P340+P310-P305+P351+P338-P363