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34281-90-8 molecular structure
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(1S,2S)-1-phenylcyclohexane-1,2-diol

ChemBase ID: 145608
Molecular Formular: C12H16O2
Molecular Mass: 192.25424
Monoisotopic Mass: 192.11502975
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@]1(CCCC[C@@H]1O)O
Canonical SMILES:
O[C@H]1CCCC[C@]1(O)c1ccccc1
InChI:
InChI=1S/C12H16O2/c13-11-8-4-5-9-12(11,14)10-6-2-1-3-7-10/h1-3,6-7,11,13-14H,4-5,8-9H2/t11-,12-/m0/s1
InChIKey:
QHNHEYDAIICUDL-RYUDHWBXSA-N

Cite this record

CBID:145608 http://www.chembase.cn/molecule-145608.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S,2S)-1-phenylcyclohexane-1,2-diol
IUPAC Traditional name
(1S,2S)-1-phenylcyclohexane-1,2-diol
Synonyms
(S,S)-(+)-1-Phenylcyclohexane-cis-1,2-diol
(S,S)-(+)-1-苯基环己烷-顺式-1,2-二醇
CAS Number
34281-90-8
MDL Number
MFCD01321383
PubChem SID
162239813
24871858
PubChem CID
11412875

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
482943 external link Add to cart Please log in.
Data Source Data ID
PubChem 11412875 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.094336  H Acceptors
H Donor LogD (pH = 5.5) 1.8540317 
LogD (pH = 7.4) 1.8540308  Log P 1.8540317 
Molar Refractivity 55.1392 cm3 Polarizability 21.880756 Å3
Polar Surface Area 40.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
121-123 °C(lit.) expand Show data source
Optical Rotation
[α]23/D +8°, c = 1 in methanol 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
99% expand Show data source
Linear Formula
C6H5C6H9(OH)2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 482943 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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