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70111-05-6 molecular structure
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(1S)-2-chloro-1-phenylethan-1-ol

ChemBase ID: 136937
Molecular Formular: C8H9ClO
Molecular Mass: 156.60946
Monoisotopic Mass: 156.03419259
SMILES and InChIs

SMILES:
c1ccc(cc1)[C@@H](CCl)O
Canonical SMILES:
ClC[C@H](c1ccccc1)O
InChI:
InChI=1S/C8H9ClO/c9-6-8(10)7-4-2-1-3-5-7/h1-5,8,10H,6H2/t8-/m1/s1
InChIKey:
XWCQSILTDPAWDP-MRVPVSSYSA-N

Cite this record

CBID:136937 http://www.chembase.cn/molecule-136937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-2-chloro-1-phenylethan-1-ol
IUPAC Traditional name
(1S)-2-chloro-1-phenylethanol
Synonyms
(S)-(+)-α-(Chloromethyl)benzenemethanol
(S)-(+)-2-Chloro-1-phenylethanol
(S)-(+)-α-(氯甲基)苯甲醇
(S)-(+)-2-氯-1-苯乙醇
CAS Number
70111-05-6
MDL Number
MFCD00077692
Beilstein Number
3648988
PubChem SID
24855681
162231204
PubChem CID
643323

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 643323 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.633175  H Acceptors
H Donor LogD (pH = 5.5) 1.930153 
LogD (pH = 7.4) 1.9301527  Log P 1.930153 
Molar Refractivity 41.8874 cm3 Polarizability 16.441723 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)
Flash Point
113 °C expand Show data source
235 °F expand Show data source
235.4 °F expand Show data source
Density
1.185 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
n20/D 1.550(lit.) expand Show data source
n20/D 1.552 expand Show data source
Optical Rotation
[α]20/D +43°, c = 2.8 in cyclohexane expand Show data source
[α]20/D +48±2°, c = 2.8% in cyclohexane 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
Safety Statements
23-24/25 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥97.0% (sum of enantiomers, GC) expand Show data source
97% expand Show data source
Optical Purity
enantiomeric ratio: ≥98.5:1.5 (GC) expand Show data source
Linear Formula
C6H5CH(CH2Cl)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 25905 external link
Packaging
1 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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