5-Cyanopyridine-2-carboxylic acid

HCID 12400734CAS 53234-55-2

Substructure search Find similar structures

Basic information

Standard SMILES: N#Cc1ccc(C(=O)O)nc1
InChIKey: HRLVPHGCEGTVLK-UHFFFAOYSA-N
Molecular formula: C7H4N2O2
Average molar mass: 148.12 g/mol
Monoisotopic mass: 148.02727737

Names & identifiers

Preferred name: 5-Cyanopyridine-2-carboxylic acid
IUPAC: 5-cyanopyridine-2-carboxylic acid
English name: 5-Cyanopyridine-2-carboxylic acid
Molecular formula: C7H4N2O2
Molecular weight: 148.12

Names & synonyms

53234-55-25-cyanopicolinic acid5-cyanopyridine-2-carboxylic acidDTXSID20496466RefChem:535083DTXCID20447276684-461-95-cyano-2-pyridinecarboxylic acidMFCD091527755-cyano-pyridine-2-carboxylic acid5-cyano-2-picolinic acidSCHEMBL287315

Show more names

5-Cyanopicoliniic Acid5-Cyano-2-pyridinecarboxylic aci5-cyano-2-pyridincarboxylic acid5-Cyano-pyridin-2-carboxylic acid5-Cyanopyridine-2-carboxylic acid 97%2-Pyridinecarboxylicacid,5-cyano-(9CI)

CK2603AKOS005071871CS-W016339AB49711BB-06115-Cyanopyridine-2-carboxylic acid, 97%Z11482822902-PYRIDINECARBOXYLIC ACID, 5-CYANO-

Database identifiers

CAS: 53234-55-2
PubChem CID: 12400734
DTXSID: DTXSID20496466
EC Number: 684-461-9
Nikkaji: J3.355.917H

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 74 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 11
Formal charge: 0
Complexity: 206

Physicochemical properties

Melting point: 212 · 212-214℃
Boiling point: 370.7 · 370.7±27.0 °C(Predicted)
Density: 1.42 · 1.42±0.1 g/cm3(Predicted)
storage temp.: 2 · 2-8°C
pka: 2.98 · 2.98±0.10(Predicted)
form: solid
Appearance: Off-white to light yellow Solid
Water Solubility: Sparingly soluble in water.(0.26 g/L) (25°C),
InChI: 1S/C7H4N2O2/c8-3-5-1-2-6(7(10)11)9-4-5/h1-2,4H,(H,10,11)
InChIKey: HRLVPHGCEGTVLK-UHFFFAOYSA-N
SMILES: OC(=O)c1ccc(cn1)C#N
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 6 · GHS06
Signal word: Danger
Hazard statements: 301 · H301
Precautionary statements: 301 · P301+P310
Hazard Codes: T
Risk Statements: 25 · 25
Safety Statements: 45 · 45
RIDADR: 2811 · UN 2811 6.1 / PGIII
WGK Germany: 3 · 3
HazardClass: 6.1 · 6.1
HS Code: 2933399990 · 2933399990
Storage Class: 6.1 C · 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard Classifications: 3 Oral · Acute Tox. 3 Oral

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 2.4% (1 of 42) of reports.

Danger

H301 (97.6%): Toxic if swallowed [Danger Acute toxicity, oral]

P264, P270, P301+P316, P321, P330, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 3 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesAcute Tox. 3 (97.6%)

Safety data

wgk: 3
ridadr: UN 2811 6.1 / PGIII
hs_code: 2933399990
risk_code: 25
Signal word: Danger
Symbol(GHS): GHS06
hazard_code: T
safety_code: 45
hazard_class: IRRITANT
Storage Class: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
Hazard statements: H301
Hazard Classifications: Acute Tox. 3 Oral
Precautionary statements: P301+P310