Standard Compound Records

Database Entry: cq_07674

2D-Structure

3D-Structure

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Basic Information

Name:2-Fluoroaniline
Synonyms:2-Fluoroaniline;1-Amino-2-fluorobenzene;2-FLUOROANILINE;2-Fluorobenzenamine;348-54-9;AI3-52644;Aniline, o-fluoro- (8CI);Benzenamine, 2-fluoro-;EINECS 206-478-9;NSC 10299;UN2941;o-Fluoroaniline;o-Fluoroaniline [UN2941] [Keep away from food];2-fluoroaniline
Molecular Weight:111.1169432
Formula:C6H6FN
CAS:348-54-9
Isomeric SMILES:C1=CC=C(C(=C1)N)F
Canonical SMILES:C1=CC=C(C(=C1)N)F
InChI:InChI=1/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
Experimental Water Solubility:
Predicted Water Solubility:9050 mg/L [MEYLAN,WM ET AL. (1996)]
Experimental LogP(octanol-water):1.26 [HANSCH,C ET AL. (1995)]
Predicted LogP(octanol-water):1.26 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:C11010
PubChem SID:152800
PubChem CID:9584
ChemIDplus:000348549
CHEBI:
HMDB:
PDB Component ID:|1AN|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|o_fluoroaniline|

NMR related

MMCD Experimental_NMR: expnmr_00737 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1C31099,12,422125.0N_AN_A124.4
2C39810,11,311120.5N_AN_A118.6
3C3121110,14,644118.0N_AN_A116.9
4C311109,13,533116.5N_AN_A115.2
5C4141312,13,866136.5N_AN_A134.5
6C4131211,14,755157.5N_AN_A151.7
7N8714,1,288N_AN_AN_AN_A
8F761377N_AN_AN_AN_A
9H4310N_AN_A6.78N_AN_AN_A
10H329N_AN_A6.63N_AN_AN_A
11H6512N_AN_A6.44N_AN_AN_A
12H5411N_AN_A6.715N_AN_AN_A
13H118N_AN_A5.85N_AN_AN_A
14H218N_AN_A5.85N_AN_AN_A

Mass Spectra related

C12N14 Mass data:111.048427398
C13N14 Mass data:117.068556425
C12N15 Mass data:112.045462291
C13N15 Mass data:118.065591318

Miscellanea

Order_Status:DONE
Organism:
Location:
Isomer:
Salt:
Data Source:kegg;pdb
Similar Structure:
Comments: