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16176-22-0 molecular structure
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3-(naphthalen-1-yl)prop-2-yn-1-ol

ChemBase ID: 140830
Molecular Formular: C13H10O
Molecular Mass: 182.2179
Monoisotopic Mass: 182.07316494
SMILES and InChIs

SMILES:
c1ccc2c(c1)cccc2C#CCO
Canonical SMILES:
OCC#Cc1cccc2c1cccc2
InChI:
InChI=1S/C13H10O/c14-10-4-8-12-7-3-6-11-5-1-2-9-13(11)12/h1-3,5-7,9,14H,10H2
InChIKey:
FARRJNMECLDKPD-UHFFFAOYSA-N

Cite this record

CBID:140830 http://www.chembase.cn/molecule-140830.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(naphthalen-1-yl)prop-2-yn-1-ol
IUPAC Traditional name
3-(naphthalen-1-yl)prop-2-yn-1-ol
Synonyms
3-(1-Naphthyl)-2-propyn-1-ol
3-(1-萘基)-2-丙炔-1-醇
CAS Number
16176-22-0
MDL Number
MFCD09265172
PubChem SID
24885733
162235068
PubChem CID
11401151

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
682764 external link Add to cart Please log in.
Data Source Data ID
PubChem 11401151 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.102637  H Acceptors
H Donor LogD (pH = 5.5) 2.6692169 
LogD (pH = 7.4) 2.6692166  Log P 2.6692169 
Molar Refractivity 54.956 cm3 Polarizability 22.978043 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
45-50 °C expand Show data source
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
96% expand Show data source
Empirical Formula (Hill Notation)
C13H10O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 682764 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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