6-Quinolinecarboxylic acid

HCID 82571

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Basic information

CAS: 10349-57-2
Standard SMILES: O=C(O)c1ccc2ncccc2c1
InChIKey: VXGYRCVTBHVXMZ-UHFFFAOYSA-N
Molecular formula: C10H7NO2
Average molar mass: 173.17 g/mol
Monoisotopic mass: 173.04767846

Names & identifiers

Preferred name: 6-Quinolinecarboxylic acid
IUPAC: quinoline-6-carboxylic acid
English name: 6-Quinolinecarboxylic acid
Molecular formula: C10H7NO2
Molecular weight: 173.17

Names & synonyms

Quinoline-6-carboxylic acid6-Quinolinecarboxylic acidEINECS 233-761-4AI3-24365DTXSID7065047VXGYRCVTBHVXMZ-UHFFFAOYSA-RefChem:105259DTXCID5032812233-761-4InChI=1/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)VXGYRCVTBHVXMZ-UHFFFAOYSA-N10349-57-2

Show more names

AKOS BBS-00005339TIMTEC-BB SBB003821IFLAB-BB F0406-3604Chinolin-6-carbonsure6-QuinolinecarboxylicaciCHINOLINE-6-CARBOXYLIC ACIDButanoicacid,4-chloro-7-oxo-Quinoline-6-CarboxylicAcid98%

MFCD00047613quinoline, 6-carboxy-ChemDiv3_014140quinoline-6-carboylic acidQuinolin-6-carboxylic acid6-quinoline carboxylic acid6-Quinoline-carboxylic acidOprea1_754929

Database identifiers

CAS: 10349-57-2
PubChem CID: 82571
DTXSID: DTXSID7065047
EC Number: 233-761-4
Nikkaji: J236.783A

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 1
Heavy atoms: 13
Formal charge: 0
Complexity: 205

Physicochemical properties

Melting point: 293 · 293-294 °C
Boiling point: 303.81 °C · 303.81°C (rough estimate)
Density: 1.2427 · 1.2427 (rough estimate)
refractive index: 1.52 · 1.5200 (estimate)
storage temp.: Inert atmosphere,Room Temperature
Water Solubility: Practically insoluble in water
pka: 3.05 · 3.05±0.30(Predicted)
form: Crystalline Powder
color: Beige to brown
InChI: InChI=1S/C10H7NO2/c12-10(13)8-3-4-9-7(6-8)2-1-5-11-9/h1-6H,(H,12,13)
InChIKey: VXGYRCVTBHVXMZ-UHFFFAOYSA-N
SMILES: N1C2C(=CC(C(O)=O)=CC=2)C=CC=1
CAS DataBase Reference: 10349 · 10349-57-2(CAS DataBase Reference)
EPA Substance Registry System: 6 · 6-Quinolinecarboxylic acid (10349-57-2)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a
Hazard Codes: Xi
Risk Statements: 36 · 36/37/38
Safety Statements: 37 · 37/39-26
TSCA: TSCA listed
HazardClass: IRRITANT
HS Code: 29334900 · 29334900

Safety & regulation

GHS classification

GHS Classification · 4 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

Safety data

tsca: TSCA listed
hs_code: 29334900
risk_code: 36/37/38
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi
safety_code: 37/39-26
hazard_class: IRRITANT
Hazard statements: H315-H319-H335
Precautionary statements: P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Chemistry & industry

Uses & manufacturing

General Manufacturing Information6-Quinolinecarboxylic acid: ACTIVE

Applications

Uses6-Quinolinecarboxylic acid is a vital compound and can be used to synthesise 6-Quinolinecarboxaldehyde, 6-(Aminomethyl)quinoline, and Quinolin-6-ylmethanol, etc.