CAS 10177-29-4 4-Chloronicotinic acid (HCID 818229)

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Basic information

CAS: 10177-29-4
Standard SMILES: O=C(O)c1cnccc1Cl
InChIKey: IMRGVWZLCZERSQ-UHFFFAOYSA-N
Molecular formula: C6H4ClNO2
Average molar mass: 157.55 g/mol
Monoisotopic mass: 156.99305605

Names & identifiers

Preferred name: 4-Chloronicotinic acid
IUPAC: 4-chloropyridine-3-carboxylic acid
English name: 4-Chloronicotinic acid
Molecular formula: C6H4ClNO2
Molecular weight: 157.55

Names & synonyms

4-Chloronicotinic acid10177-29-4DTXSID00355921RefChem:292137DTXCID70306980628-434-14-Chloropyridine-3-carboxylic acid4-Chloro-3-pyridinecarboxylic acid3-PYRIDINECARBOXYLIC ACID, 4-CHLORO-4-ChloronicotinicacidMFCD001288604-chloro-nicotinic acid

Show more names

4-ChloronicIFLAB-BB F1926-00294 - chlorine niacin4-Chloronicotinic ac4-Choronicotinic acid4-chloronicotinic aci4-chloro-nicotic acid4-CHLORONICOTINIC ACID,99%

SCHEMBL7533AB03598AS-53944-Chloropyridine-3-carboxylic acid, 96%4-Chloro-3-pyridinecarbFT-0600804QZ2L8CE8DVAF-399/40245588

Database identifiers

CAS: 10177-29-4
PubChem CID: 818229
DTXSID: DTXSID00355921
UNII: QZ2L8CE8DV
EC Number: 628-434-1
Nikkaji: J1.252.678D

Properties

Computed structural properties

XLogP: 1
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 140

Physicochemical properties

Melting point: 139 · 139-143 °C
Boiling point: 301.9 · 301.9±22.0 °C(Predicted)
Density: 1.47 · 1.470±0.06 g/cm3(Predicted)
storage temp.: 2 · Inert atmosphere,2-8°C
solubility: 20 °C · Soluble in organic solvents at 20°C
form: powder
pka: 0.78 · 0.78±0.25(Predicted)
color: White
BRN: 9255849 · 9255849
InChI: 1S/C6H4ClNO2/c7-5-1-2-8-3-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey: IMRGVWZLCZERSQ-UHFFFAOYSA-N
SMILES: OC(=O)c1cnccc1Cl
CAS DataBase Reference: 10177 · 10177-29-4(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H302 (84.3%): 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 51 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesAcute Tox. 4 (84.3%)

Safety data

PPE: dust mask type N95 (US), Eyeshields, Gloves
wgk: 3
hs_code: 29333990
risk_code: 22-36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xn,Xi
hazard_note: Irritant
safety_code: 26-36
hazard_class: IRRITANT, KEEP COLD
Storage Class: 11 - Combustible Solids
packing_group: III
Hazard statements: H319
Hazard Classifications: Eye Irrit. 2
Precautionary statements: P264-P280-P305+P351+P338-P337+P313

Chemistry & industry

Applications

Uses4-Chloronicotinic Acid is a building block used in a synthesis of benzocanthinones via tributyltin hydride radical induced cyclization. It is also used in a synthesis of heterocyclic analogues of xanthone.

UsesBuilding block used in a synthesis of benzocanthinones via tributyltin hydride radical induced cyclization. Also used in a synthesis of heterocyclic analogues of xanthone.