Home > Compound List > Compound details
54757-00-5 molecular structure
click picture or here to close

2-(chloromethyl)-5-methoxy-1,3-dimethylbenzene

ChemBase ID: 180035
Molecular Formular: C10H13ClO
Molecular Mass: 184.66262
Monoisotopic Mass: 184.06549272
SMILES and InChIs

SMILES:
C(c1c(cc(cc1C)OC)C)Cl
Canonical SMILES:
COc1cc(C)c(c(c1)C)CCl
InChI:
InChI=1S/C10H13ClO/c1-7-4-9(12-3)5-8(2)10(7)6-11/h4-5H,6H2,1-3H3
InChIKey:
XKYMZZQRVXMEPN-UHFFFAOYSA-N

Cite this record

CBID:180035 http://www.chembase.cn/molecule-180035.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(chloromethyl)-5-methoxy-1,3-dimethylbenzene
IUPAC Traditional name
2-(chloromethyl)-5-methoxy-1,3-dimethylbenzene
Synonyms
2,6-Dimethyl-4-methoxybenzylchloride
CAS Number
54757-00-5
PubChem SID
164235945
PubChem CID
20210008

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Chemik
CHB00411 external link Add to cart Please log in.
Data Source Data ID
PubChem 20210008 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.4296594  LogD (pH = 7.4) 3.4296594 
Log P 3.4296594  Molar Refractivity 52.4705 cm3
Polarizability 20.026608 Å3 Polar Surface Area 9.23 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

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