Home > Compound List > Compound details
5538-41-0 molecular structure
click picture or here to close

2-chloro-3,5-dimethylphenol

ChemBase ID: 180025
Molecular Formular: C8H9ClO
Molecular Mass: 156.60946
Monoisotopic Mass: 156.03419259
SMILES and InChIs

SMILES:
c1(c(c(cc(c1)C)C)Cl)O
Canonical SMILES:
Cc1cc(C)c(c(c1)O)Cl
InChI:
InChI=1S/C8H9ClO/c1-5-3-6(2)8(9)7(10)4-5/h3-4,10H,1-2H3
InChIKey:
ZXPLGLMEXWSLCX-UHFFFAOYSA-N

Cite this record

CBID:180025 http://www.chembase.cn/molecule-180025.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3,5-dimethylphenol
IUPAC Traditional name
2-chloro-3,5-dimethylphenol
Synonyms
2-Chloro-3,5-dimethylphenol
CAS Number
5538-41-0
PubChem SID
164235935
PubChem CID
79667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
Chemik CHB83451 external link Add to cart
PubChem 79667 external link
Data Source Data ID Price
Chemik
CHB83451 external link Add to cart Please log in.
Data Source Data ID
PubChem 79667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.199111  H Acceptors
H Donor LogD (pH = 5.5) 3.2997062 
LogD (pH = 7.4) 3.237009  Log P 3.3005679 
Molar Refractivity 42.9261 cm3 Polarizability 16.341915 Å3
Polar Surface Area 20.23 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