CAS 393-53-3 3-Fluoropyridine-4-carboxylic acid (HCID 345361)

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Basic information

CAS: 393-53-3
Standard SMILES: O=C(O)c1ccncc1F
InChIKey: POLXLLIQWDBJMD-UHFFFAOYSA-N
Molecular formula: C6H4FNO2
Average molar mass: 141.1 g/mol
Monoisotopic mass: 141.02260653

Names & identifiers

Preferred name: 3-Fluoropyridine-4-carboxylic acid
IUPAC: 3-fluoropyridine-4-carboxylic acid
English name: 3-Fluoropyridine-4-carboxylic acid
Molecular formula: C6H4FNO2
Molecular weight: 141.1

Names & synonyms

393-53-33-Fluoropyridine-4-carboxylic acidRefChem:502013639-266-33-Fluoroisonicotinic acid3-Fluoro-4-pyridinecarboxylic acidMFCD037892513-fluoro isonicotinic acid3-fluoro-isonicotinic acid3-fluoro-4-carboxypyridineNSC-402974BP-12627

Show more names

3-FLUOROISON3-fluoroisonic acid3-Fluoroisonicotinic3-FLUORONICOTINIC ACID3- fluorineisonicotinic acid3-Fluoro-4-pyridinecarboxylic3-Fluoroisonicotinic Acid, 97+%3-Fluoropyridine-4-carboxylicaci3-Fluoropyridin-4-carboxylic acid

4-Pyridinecarboxylic acid, 3-fluoro-BCP22196NSC4029743-FluoroisonicotinicacidFT-06001471-Fluoropyridinium Pyridine HeptafluorodiborateSCHEMBL82604SCHEMBL29578794

Database identifiers

CAS: 393-53-3
PubChem CID: 345361
DTXSID: DTXSID10323070
EC Number: 639-266-3
Nikkaji: J2.771.899J

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 50.2 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 140

Physicochemical properties

Melting point: 251 · 251-254°C (dec.)
Boiling point: 360 · 360.0±22.0 °C(Predicted)
Density: 1.419 · 1.419±0.06 g/cm3(Predicted)
storage temp.: Keep in dark place,Sealed in dry,Room Temperature
pka: 2.85 · 2.85±0.10(Predicted)
form: solid
color: White to off-white
BRN: 383678 · 383678
InChI: 1S/C6H4FNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey: POLXLLIQWDBJMD-UHFFFAOYSA-N
SMILES: OC(=O)c1ccncc1F
CAS DataBase Reference: 393 · 393-53-3(CAS DataBase Reference)
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS): 7 · GHS07
Signal word: Warning

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (90.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 11 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

Hazard information

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (90.9%)

Safety data

PPE: Eyeshields, Gloves, type N95 (US)
wgk: 3
hs_code: 2933399990
risk_code: 36/37/38-10
Signal word: Warning
Symbol(GHS): GHS07
hazard_code: Xi,F
safety_code: 26-36-16
hazard_class: IRRITANT
Storage Class: 13 - Non Combustible Solids
Hazard statements: H315-H319-H335

Chemistry & industry

Applications · 1 item

Uses3-Fluoropyridine-4-carboxylic acid reacts with MnCl2·4H2O in a mixed DMF/EtOH solvent at low concentration and elevated temperature to yield Mn3-MOF crystals[2]. As a CRAC channels blocker, 3-fluoropyridine-4-carboxylic acid is administered intraperitoneally at 1.5 mg/kg b.w. in long-term (14-day) therapy of ovalbumin-induced allergic asthma in guinea pigs[3][4].