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37614-57-6 molecular structure
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3-(4-chlorophenyl)prop-2-yn-1-ol

ChemBase ID: 91605
Molecular Formular: C9H7ClO
Molecular Mass: 166.60428
Monoisotopic Mass: 166.01854252
SMILES and InChIs

SMILES:
OCC#Cc1ccc(cc1)Cl
Canonical SMILES:
OCC#Cc1ccc(cc1)Cl
InChI:
InChI=1S/C9H7ClO/c10-9-5-3-8(4-6-9)2-1-7-11/h3-6,11H,7H2
InChIKey:
AARLJMFYTTUPGP-UHFFFAOYSA-N

Cite this record

CBID:91605 http://www.chembase.cn/molecule-91605.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-chlorophenyl)prop-2-yn-1-ol
IUPAC Traditional name
3-(4-chlorophenyl)prop-2-yn-1-ol
Synonyms
3-(4-Chlorophenyl)prop-2-yn-1-ol
CAS Number
37614-57-6
MDL Number
MFCD04039065
PubChem SID
162078304
PubChem CID
4111718

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 4111718 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.117716  H Acceptors
H Donor LogD (pH = 5.5) 2.2837846 
LogD (pH = 7.4) 2.2837846  Log P 2.2837846 
Molar Refractivity 43.3106 cm3 Polarizability 17.22419 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
76 - 78°C expand Show data source
Hydrophobicity(logP)
1.667 expand Show data source
Storage Warning
Irritant expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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