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10602-08-1 molecular structure
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(2-ethynylphenyl)methanol

ChemBase ID: 141949
Molecular Formular: C9H8O
Molecular Mass: 132.15922
Monoisotopic Mass: 132.05751488
SMILES and InChIs

SMILES:
C#Cc1ccccc1CO
Canonical SMILES:
C#Cc1ccccc1CO
InChI:
InChI=1S/C9H8O/c1-2-8-5-3-4-6-9(8)7-10/h1,3-6,10H,7H2
InChIKey:
ZKCWIJQOZHADEM-UHFFFAOYSA-N

Cite this record

CBID:141949 http://www.chembase.cn/molecule-141949.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2-ethynylphenyl)methanol
IUPAC Traditional name
(2-ethynylphenyl)methanol
Synonyms
2-Ethynylbenzyl alcohol
2-乙炔苯甲醇
CAS Number
10602-08-1
MDL Number
MFCD06200681
PubChem SID
24874088
162236181
PubChem CID
11007947

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
520039 external link Add to cart Please log in.
Data Source Data ID
PubChem 11007947 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.832621  H Acceptors
H Donor LogD (pH = 5.5) 1.3567313 
LogD (pH = 7.4) 1.3567313  Log P 1.3567313 
Molar Refractivity 38.0462 cm3 Polarizability 15.369989 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
66-70 °C(lit.) expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-36-43 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H319-H334 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338-P342 + P311 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Purity
95% expand Show data source
Linear Formula
HC≡CC6H4CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 520039 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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