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7512-20-1 molecular structure
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1-(anthracen-9-yl)ethan-1-ol

ChemBase ID: 145288
Molecular Formular: C16H14O
Molecular Mass: 222.28176
Monoisotopic Mass: 222.10446507
SMILES and InChIs

SMILES:
CC(c1c2ccccc2cc2c1cccc2)O
Canonical SMILES:
CC(c1c2ccccc2cc2c1cccc2)O
InChI:
InChI=1S/C16H14O/c1-11(17)16-14-8-4-2-6-12(14)10-13-7-3-5-9-15(13)16/h2-11,17H,1H3
InChIKey:
WRADANNQOTZBDC-UHFFFAOYSA-N

Cite this record

CBID:145288 http://www.chembase.cn/molecule-145288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(anthracen-9-yl)ethan-1-ol
IUPAC Traditional name
1-(anthracen-9-yl)ethanol
Synonyms
α-Methyl-9-anthracenemethanol
1-(9-蒽基)乙醇
CAS Number
7512-20-1
MDL Number
MFCD00039422
PubChem SID
162239495
24874328
PubChem CID
343926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
523259 external link Add to cart Please log in.
Data Source Data ID
PubChem 343926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.003651  H Acceptors
H Donor LogD (pH = 5.5) 3.6014247 
LogD (pH = 7.4) 3.6014247  Log P 3.6014247 
Molar Refractivity 70.1931 cm3 Polarizability 29.90522 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
124-128 °C(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, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Empirical Formula (Hill Notation)
C16H14O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 523259 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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