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7649-92-5 molecular structure
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2-(4-fluorobenzoyl)benzoic acid

ChemBase ID: 98394
Molecular Formular: C14H9FO3
Molecular Mass: 244.2178632
Monoisotopic Mass: 244.05357237
SMILES and InChIs

SMILES:
O=C(c1ccccc1C(=O)c1ccc(cc1)F)O
Canonical SMILES:
Fc1ccc(cc1)C(=O)c1ccccc1C(=O)O
InChI:
InChI=1S/C14H9FO3/c15-10-7-5-9(6-8-10)13(16)11-3-1-2-4-12(11)14(17)18/h1-8H,(H,17,18)
InChIKey:
FJAZVXUPZQSZKI-UHFFFAOYSA-N

Cite this record

CBID:98394 http://www.chembase.cn/molecule-98394.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-fluorobenzoyl)benzoic acid
IUPAC Traditional name
2-(4-fluorobenzoyl)benzoic acid
Synonyms
2-(4-fluorobenzoyl)benzoic acid
2-(4-Fluorobenzoyl)benzoic acid
2-(4-Fluorobenzoyl)benzoic acid
4-Fluorobenzophenone-2'-carboxylic acid
2-(4-氟苯酰基)苯甲酸
CAS Number
7649-92-5
EC Number
231-604-4
MDL Number
MFCD00002473
PubChem SID
24848283
162084831
PubChem CID
82099

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4819186  H Acceptors
H Donor LogD (pH = 5.5) 1.2238326 
LogD (pH = 7.4) -0.14782318  Log P 3.2328837 
Molar Refractivity 64.1061 cm3 Polarizability 23.98934 Å3
Polar Surface Area 54.37 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
135 - 137°C expand Show data source
138-140 °C(lit.) expand Show data source
138-140°C expand Show data source
Hydrophobicity(logP)
2.557 expand Show data source
Storage Warning
Irritant expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
97% expand Show data source
Linear Formula
FC6H4COC6H4CO2H expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 136476 external link
Packaging
10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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