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19819-98-8 molecular structure
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2-(2-methylphenyl)ethan-1-ol

ChemBase ID: 148108
Molecular Formular: C9H12O
Molecular Mass: 136.19098
Monoisotopic Mass: 136.088815
SMILES and InChIs

SMILES:
Cc1ccccc1CCO
Canonical SMILES:
OCCc1ccccc1C
InChI:
InChI=1S/C9H12O/c1-8-4-2-3-5-9(8)6-7-10/h2-5,10H,6-7H2,1H3
InChIKey:
RUGISKODRCWQNE-UHFFFAOYSA-N

Cite this record

CBID:148108 http://www.chembase.cn/molecule-148108.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(2-methylphenyl)ethan-1-ol
IUPAC Traditional name
benzeneethanol, 2-methyl-
Synonyms
2-Methylphenethyl alcohol
2-甲基苯乙醇
CAS Number
19819-98-8
EC Number
243-349-6
MDL Number
MFCD00044241
PubChem SID
162242285
24851299
PubChem CID
88267

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
188123 external link Add to cart Please log in.
Data Source Data ID
PubChem 88267 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.893452  H Acceptors
H Donor LogD (pH = 5.5) 2.0079787 
LogD (pH = 7.4) 2.0079787  Log P 2.0079787 
Molar Refractivity 42.6701 cm3 Polarizability 16.330507 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)
Boiling Point
243-244 °C(lit.) expand Show data source
Flash Point
>113 °C expand Show data source
>235.4 °F expand Show data source
Density
1.016 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.535(lit.) 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 expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3C6H4CH2CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 188123 external link
Packaging
1, 10 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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