Standard Compound Records

Database Entry: cq_01484

2D-Structure

3D-Structure

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Basic Information

Name:4-Fluorobenzoate;4-Fluorobenzoic acid
Synonyms:4-Fluorobenzoate;4-Fluorobenzoic acid;4-FLUOROBENZOIC ACID;456-22-4;499-90-1;Benzoic acid, 4-fluoro-;Benzoic acid, p-fluoro- (8CI);EINECS 207-259-0;NSC 10321;p-Fluorobenzoic acid;4-fluorobenzoic acid
Molecular Weight:140.1118032
Formula:C7H5FO2
CAS:456-22-4;499-90-1
Isomeric SMILES:C1=CC(=CC=C1C(=O)O)F
Canonical SMILES:C1=CC(=CC=C1C(=O)O)F
InChI:InChI=1/C7H5FO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,(H,9,10)
Experimental Water Solubility:1200 mg/L [YALKOWSKY,SH & DANNENFELSER,RM (1992)]
Predicted Water Solubility:4.13 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):2.07 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.66 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C02371
PubChem SID:153201
PubChem CID:9973
ChemIDplus:000456224
CHEBI:27893
HMDB:
PDB Component ID:
MetaCyc ID:|4-FLUOROBENZOATE|
UM-BBD ID:|c1039|
BMRB ID:|p_fluorobenzoic_acid|

NMR related

MMCD Experimental_NMR: expnmr_00752 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C31189,15,411132.0N_AN_AN_A
2C312810,15,521132.0N_AN_AN_A
3C39711,13,233115.5N_AN_AN_A
4C310712,13,343115.5N_AN_AN_A
5C4151111,12,1455126.0N_AN_AN_A
6C41399,10,666168.0N_AN_AN_A
7C4141015,8,777169.5N_AN_AN_A
8O8614,199N_AN_AN_AN_A
9O7514109N_AN_AN_AN_A
10F641388N_AN_AN_AN_A
11H4311N_AN_A8.11N_AN_AN_A
12H5312N_AN_A8.11N_AN_AN_A
13H229N_AN_A7.175N_AN_AN_A
14H3210N_AN_A7.175N_AN_AN_A
15H118N_AN_A12.8N_AN_AN_A

Mass Spectra related

C12N14 Mass data:140.027357605
C13N14 Mass data:147.050841469
C12N15 Mass data:140.027357605
C13N15 Mass data:147.050841469

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;biocyc;um-bbd
Similar Structure:
Comments: