Standard Compound Records

Database Entry: cq_12867

2D-Structure

3D-Structure

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Basic Information

Name:2,3-DIFLUOROBENZYL ALCOHOL
Synonyms:2,3-DIFLUOROBENZYL ALCOHOL;(2,3-difluorophenyl)methanol
Molecular Weight:144.1187464
Formula:C7H6F2O
CAS:
Isomeric SMILES:c1cc(c(c(c1)F)F)CO
Canonical SMILES:OCc1cccc(F)c1F
InChI:InChI=1/C7H6F2O/c8-6-3-1-2-5(4-10)7(6)9/h1-3,10H,4H2
Experimental Water Solubility:
Predicted Water Solubility:0.001 mg/ml [Predicted by ALOGPS]
Experimental LogP(octanol-water):
Predicted LogP(octanol-water):2.61 [Predicted by ALOGPS]

Biology and Chemistry related

KEGG Compound ID:
PubChem SID:
PubChem CID:
ChemIDplus:
CHEBI:
HMDB:
PDB Component ID:|DFB|
MetaCyc ID:
UM-BBD ID:
BMRB ID:|2_3_difluorobenzyl_alcohol|

NMR related

MMCD Experimental_NMR: expnmr_00742 ||

Atom IDAtom TypeSMILES Canonical IDSMILES Symmetry ClassNeighborsInChI Canonical IDInChI Symmetry ClassEmpirical Chemical ShiftTheoretical Chemical ShiftExperimental Chemical ShiftLiterature NMR Data
1O9816,11010N_AN_AN_AN_A
2C216159,15,5,64461.2N_AN_AN_A
3C4151416,14,1255129.5N_AN_AN_A
4C4141315,8,1377137.5N_AN_AN_A
5F871499N_AN_AN_AN_A
6C3121115,10,422124.5N_AN_AN_A
7C310912,11,211126.0N_AN_AN_A
8C3111010,13,333116.0N_AN_AN_A
9C4131214,11,766149.5N_AN_AN_A
10F761388N_AN_AN_AN_A
11H119N_AN_A5.39N_AN_AN_A
12H5516N_AN_A4.79N_AN_AN_A
13H6516N_AN_A4.79N_AN_AN_A
14H4412N_AN_A6.94N_AN_AN_A
15H2210N_AN_A6.94N_AN_AN_A
16H3311N_AN_A6.88N_AN_AN_A

Mass Spectra related

C12N14 Mass data:144.038671215
C13N14 Mass data:151.062155079
C12N15 Mass data:144.038671215
C13N15 Mass data:151.062155079

Miscellanea

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