Home > Compound List > Compound details
874607-03-1 molecular structure
click picture or here to close

5-[(2-chloro-6-fluorophenyl)methyl]-2H-1,2,3,4-tetrazole

ChemBase ID: 239963
Molecular Formular: C8H6ClFN4
Molecular Mass: 212.6114432
Monoisotopic Mass: 212.02650211
SMILES and InChIs

SMILES:
n1nc(n[nH]1)Cc1c(Cl)cccc1F
Canonical SMILES:
Fc1cccc(c1Cc1nn[nH]n1)Cl
InChI:
InChI=1S/C8H6ClFN4/c9-6-2-1-3-7(10)5(6)4-8-11-13-14-12-8/h1-3H,4H2,(H,11,12,13,14)
InChIKey:
KSDYLDZZRANLBM-UHFFFAOYSA-N

Cite this record

CBID:239963 http://www.chembase.cn/molecule-239963.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-[(2-chloro-6-fluorophenyl)methyl]-2H-1,2,3,4-tetrazole
IUPAC Traditional name
5-[(2-chloro-6-fluorophenyl)methyl]-2H-1,2,3,4-tetrazole
Synonyms
5-(2-Chloro-6-fluorobenzyl)-2H-tetrazole
5-[(2-chloro-6-fluorophenyl)methyl]-2H-1,2,3,4-tetrazole
5-(2-氯-6-氟苄基)-2H-四唑
CAS Number
874607-03-1
MDL Number
MFCD00973901
PubChem SID
164295873
PubChem CID
22431849

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 22431849 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 7.1987157  H Acceptors
H Donor LogD (pH = 5.5) 2.618192 
LogD (pH = 7.4) 2.2323134  Log P 2.6265528 
Molar Refractivity 52.3766 cm3 Polarizability 18.436882 Å3
Polar Surface Area 54.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Hydrophobicity(logP)
2.47 expand Show data source
TSCA Listed
expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle