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628691-93-0 molecular structure
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2-chloro-3-fluoropyridine-4-carboxylic acid

ChemBase ID: 12037
Molecular Formular: C6H3ClFNO2
Molecular Mass: 175.5449232
Monoisotopic Mass: 174.98363424
SMILES and InChIs

SMILES:
C(=O)(c1ccnc(c1F)Cl)O
Canonical SMILES:
OC(=O)c1ccnc(c1F)Cl
InChI:
InChI=1S/C6H3ClFNO2/c7-5-4(8)3(6(10)11)1-2-9-5/h1-2H,(H,10,11)
InChIKey:
NWNWBLRKHOVSEL-UHFFFAOYSA-N

Cite this record

CBID:12037 http://www.chembase.cn/molecule-12037.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-fluoropyridine-4-carboxylic acid
IUPAC Traditional name
2-chloro-3-fluoropyridine-4-carboxylic acid
Synonyms
2-Chloro-3-fluoroisonicotinic acid
2-Chloro-3-fluoropyridine-4-carboxylic acid
2-Chloro-3-fluoroisonicotinic acid
2-Chloro-3-fluoropyridine-4-carboxylic acid
2-chloro-3-fluoropyridine-4-carboxylic acid
2-氯-3-氟异烟酸
2-氯-3-氟吡啶-4-羧酸
CAS Number
628691-93-0
EC Number
000-000-0
MDL Number
MFCD04038325
PubChem SID
24884483
160975344
PubChem CID
2782812

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.372629  H Acceptors
H Donor LogD (pH = 5.5) 0.22318709 
LogD (pH = 7.4) -1.5288702  Log P 1.3800801 
Molar Refractivity 37.2398 cm3 Polarizability 13.681568 Å3
Polar Surface Area 50.19 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
194 - 196°C expand Show data source
199 °C (dec.) expand Show data source
199(dec.)°C expand Show data source
205-207°C expand Show data source
ca 200°C dec. expand Show data source
Hydrophobicity(logP)
1.305 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant/Store under Argon expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280G-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
95+% expand Show data source
97% expand Show data source
Empirical Formula (Hill Notation)
C6H3ClFNO2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 660582 external link
Packaging
1, 5 g in glass bottle
100, 500 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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