CAS 99586-65-9 4-Chloropyridine-2-carboxamide (HCID 303543)

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Basic information

CAS: 99586-65-9
Standard SMILES: NC(=O)c1cc(Cl)ccn1
InChIKey: XIHHOUUTBZSYJH-UHFFFAOYSA-N
Molecular formula: C6H5ClN2O
Average molar mass: 156.57 g/mol
Monoisotopic mass: 156.00904046

Names & identifiers

Preferred name: 4-Chloropyridine-2-carboxamide
IUPAC: 4-chloropyridine-2-carboxamide
English name: 4-Chloropyridine-2-carboxamide
Molecular formula: C6H5ClN2O
Molecular weight: 156.57

Names & synonyms

4-Chloropyridine-2-carboxamide99586-65-9DTXSID90307535RefChem:292165DTXCID20258662808-030-34-Chloropicolinamide4-Chloro-pyridine-2-carboxylic acid amide2-Pyridinecarboxamide, 4-chloro-4-Chloropyridine-2-carboxylic acid amideMFCD010853394-CHLORO-2-PYRIDINECARBOXAMIDE

Show more names

4-Chloro-2-picolinamideKML-49RG-S1-XA4-ChloropicolimideIFLAB-BB F2108-00344-Chloropyridine-2-c4-CHLOROPHCOLINAMIDE4-Chloropyridine-2-formamideSorafenib tosylate Impurity 1

Oprea1_468699SCHEMBL1063904-Chloro-2-picolinic acid amideCL0190CS-W002746NSC-191958PS-5481C2949

Database identifiers

CAS: 99586-65-9
PubChem CID: 303543
DTXSID: DTXSID90307535
UNII: QH8JXY4LGY
EC Number: 107-110-9、808-030-3
Nikkaji: J1.273.279A

Properties

Computed structural properties

XLogP: 0.7
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

Physicochemical properties

Melting point: 148 · 148-152
Boiling point: 298.1 · 298.1±25.0 °C(Predicted)
Density: 1.381 · 1.381±0.06 g/cm3(Predicted)
storage temp.: 2 · under inert gas (nitrogen or Argon) at 2-8°C
pka: 14.49 · 14.49±0.50(Predicted)
form: Solid
color: Off-white
λmax: 268 nm · 268nm(EtOH)(lit.)
InChI: InChI=1S/C6H5ClN2O/c7-4-1-2-9-5(3-4)6(8)10/h1-3H,(H2,8,10)
InChIKey: XIHHOUUTBZSYJH-UHFFFAOYSA-N
SMILES: C1(C(N)=O)=NC=CC(Cl)=C1
CAS DataBase Reference: 99586 · 99586-65-9(CAS DataBase Reference)
UNSPSC Code: 12352106 · 12352106
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H317

Safety & regulation

GHS classification

GHS Classification · 6 items

Warning

H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]