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52193-85-8 molecular structure
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(1R)-1-(naphthalen-2-yl)ethan-1-ol

ChemBase ID: 149290
Molecular Formular: C12H12O
Molecular Mass: 172.22308
Monoisotopic Mass: 172.088815
SMILES and InChIs

SMILES:
C[C@H](c1ccc2ccccc2c1)O
Canonical SMILES:
C[C@H](c1ccc2c(c1)cccc2)O
InChI:
InChI=1S/C12H12O/c1-9(13)11-7-6-10-4-2-3-5-12(10)8-11/h2-9,13H,1H3/t9-/m1/s1
InChIKey:
AXRKCRWZRKETCK-SECBINFHSA-N

Cite this record

CBID:149290 http://www.chembase.cn/molecule-149290.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1R)-1-(naphthalen-2-yl)ethan-1-ol
IUPAC Traditional name
(1R)-1-(naphthalen-2-yl)ethanol
Synonyms
(R)-(+)-α-Methyl-2-naphthalenemethanol
(R)-(+)-1-(2-Naphthyl)ethanol
(R)-(+)-α-甲基-2-萘甲醇
(R)-(+)-1-(2-萘基)乙醇
CAS Number
52193-85-8
MDL Number
MFCD00075344
Beilstein Number
3195952
PubChem SID
24861381
24886112
162243458
PubChem CID
6976569

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 6976569 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.759105  H Acceptors
H Donor LogD (pH = 5.5) 2.6119478 
LogD (pH = 7.4) 2.6119478  Log P 2.6119478 
Molar Refractivity 53.7429 cm3 Polarizability 22.247772 Å3
Polar Surface Area 20.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Melting Point
68-70 °C(lit.) expand Show data source
70-71 °C expand Show data source
Optical Rotation
[α]20/D +38±0.5°, c = 1% in methanol expand Show data source
[α]20/D +38°, c = 5 in ethanol expand Show data source
MSDS Link
Download expand Show data source
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
Gene Information
human ... UGT2B17(7367), UGT2B7(7364) expand Show data source
Purity
≥99.0% (sum of enantiomers, HPLC) expand Show data source
98% expand Show data source
Grade
puriss. expand Show data source
Optical Purity
enantiomeric ratio: ≥98.5:1.5 (HPLC) expand Show data source
Linear Formula
C10H7CH(CH3)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 346217 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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