Home > Compound List > Compound details
2591-25-5 molecular structure
click picture or here to close

(6-chloro-2H-1,3-benzodioxol-5-yl)methanol

ChemBase ID: 264046
Molecular Formular: C8H7ClO3
Molecular Mass: 186.59238
Monoisotopic Mass: 186.00837176
SMILES and InChIs

SMILES:
c1c2c(cc(c1Cl)CO)OCO2
Canonical SMILES:
OCc1cc2OCOc2cc1Cl
InChI:
InChI=1S/C8H7ClO3/c9-6-2-8-7(11-4-12-8)1-5(6)3-10/h1-2,10H,3-4H2
InChIKey:
ADHYYNHCXPPVHQ-UHFFFAOYSA-N

Cite this record

CBID:264046 http://www.chembase.cn/molecule-264046.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6-chloro-2H-1,3-benzodioxol-5-yl)methanol
IUPAC Traditional name
(6-chloro-2H-1,3-benzodioxol-5-yl)methanol
Synonyms
(6-chloro-2H-1,3-benzodioxol-5-yl)methanol
6-Chloro-1,3-benzodioxole-5-methanol
2-Chloro-4,5-(methylenedioxy)benzyl alcohol
6-Chloropiperonyl alcohol
6-氯-3,4-亚甲基二氧苄乙醇
CAS Number
2591-25-5
MDL Number
MFCD00051727
Beilstein Number
150801
PubChem SID
164319956
PubChem CID
7015319

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7015319 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.644912  H Acceptors
H Donor LogD (pH = 5.5) 1.4331741 
LogD (pH = 7.4) 1.4331741  Log P 1.4331741 
Molar Refractivity 43.4456 cm3 Polarizability 17.203764 Å3
Polar Surface Area 38.69 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
68 - 70°C expand Show data source
68-72°C expand Show data source
Hydrophobicity(logP)
1.454 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
98% 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