Home > Compound List > Compound details
916766-83-1 molecular structure
click picture or here to close

3-[4-(chloromethyl)phenyl]-1-methyl-1H-pyrazole

ChemBase ID: 76011
Molecular Formular: C11H11ClN2
Molecular Mass: 206.67144
Monoisotopic Mass: 206.06107604
SMILES and InChIs

SMILES:
n1(ccc(n1)c1ccc(cc1)CCl)C
Canonical SMILES:
ClCc1ccc(cc1)c1ccn(n1)C
InChI:
InChI=1S/C11H11ClN2/c1-14-7-6-11(13-14)10-4-2-9(8-12)3-5-10/h2-7H,8H2,1H3
InChIKey:
YLJMPTWMRVXTQQ-UHFFFAOYSA-N

Cite this record

CBID:76011 http://www.chembase.cn/molecule-76011.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[4-(chloromethyl)phenyl]-1-methyl-1H-pyrazole
IUPAC Traditional name
3-[4-(chloromethyl)phenyl]-1-methylpyrazole
Synonyms
3-[4-(chloromethyl)phenyl]-1-methyl-1H-pyrazole
3-[4-(Chloromethyl)phenyl]-1-methyl-1H-pyrazole
4-(1-Methyl-1H-pyrazol-3-yl)benzyl chloride 97%
CAS Number
916766-83-1
MDL Number
MFCD09702351
PubChem SID
162040929
PubChem CID
24229472

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229472 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.021296  LogD (pH = 7.4) 3.0214221 
Log P 3.0214236  Molar Refractivity 69.5925 cm3
Polarizability 23.508394 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
78-80°C expand Show data source
Storage Warning
Corrosive/Lachrymatory expand Show data source
Purity
97% 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