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1445-91-6 molecular structure
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(1S)-1-phenylethan-1-ol

ChemBase ID: 131031
Molecular Formular: C8H10O
Molecular Mass: 122.1644
Monoisotopic Mass: 122.07316494
SMILES and InChIs

SMILES:
C[C@@H](c1ccccc1)O
Canonical SMILES:
C[C@@H](c1ccccc1)O
InChI:
InChI=1S/C8H10O/c1-7(9)8-5-3-2-4-6-8/h2-7,9H,1H3/t7-/m0/s1
InChIKey:
WAPNOHKVXSQRPX-ZETCQYMHSA-N

Cite this record

CBID:131031 http://www.chembase.cn/molecule-131031.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-phenylethan-1-ol
IUPAC Traditional name
(S)-1-phenylethanol
Synonyms
(1S)-1-phenylethanol
(S)-(-)-1-Phenylethanol
(-)-Methyl phenyl carbinol
(S)-(-)-α-Methylbenzyl alcohol
(S)-(-)-sec-Phenylethyl alcohol
(S)-(-)-alpha-Methylbenzyl alcohol
(S)-(-)-sec-Phenethyl alcohol
(S)-1-Phenylethanol
(-)-甲基苯基甲醇
(S)-(-)-α-甲基苄醇
(S)-(-)-仲苯乙醇
(S)-(-)-1-苯乙醇
(S)-(-)-1-苯基乙醇
CAS Number
1445-91-6
MDL Number
MFCD00064264
Beilstein Number
2039797
PubChem SID
162225309
24887133
24898536
24845852
PubChem CID
443135

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.807494  H Acceptors
H Donor LogD (pH = 5.5) 1.6224711 
LogD (pH = 7.4) 1.6224711  Log P 1.6224711 
Molar Refractivity 37.2927 cm3 Polarizability 14.639806 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
9-11 °C(lit.) expand Show data source
9-11°C expand Show data source
Boiling Point
88-89 °C/10 mmHg(lit.) expand Show data source
97-99°C/20mm expand Show data source
Flash Point
185 °F expand Show data source
186.8 °F expand Show data source
85 °C expand Show data source
85°C(185°F) expand Show data source
86 °C expand Show data source
Density
1.012 g/mL at 20 °C(lit.) expand Show data source
Refractive Index
1.5280 expand Show data source
n20/D 1.527 expand Show data source
n20/D 1.528 expand Show data source
Optical Rotation
[α]/D -45±2°, c = 5% in methanol expand Show data source
[α]20/D -45±1°, c = 5% in methanol expand Show data source
[α]22/D -44.0°, neat expand Show data source
-45 (c=5 in methanol) expand Show data source
Hydrophobicity(logP)
1.413 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2937 expand Show data source
UN2937 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Hazard Class
6.1 expand Show data source
Packing Group
3 expand Show data source
III expand Show data source
Risk Statements
22-37/38-41 expand Show data source
22-38-41 expand Show data source
Safety Statements
26-36/37/39-60 expand Show data source
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318 expand Show data source
H318-H315-H302-H335-H227 expand Show data source
GHS Precautionary statements
P210-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter expand Show data source
RID/ADR
UN 2937 6.1/PG 3 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98.5% (sum of enantiomers, GC) expand Show data source
≥99.0% expand Show data source
≥99.0% (sum of enantiomers, GC) expand Show data source
95% expand Show data source
97% expand Show data source
98% expand Show data source
99% expand Show data source
Grade
for chiral derivatization expand Show data source
produced by BASF expand Show data source
Optical Purity
ee: ≥97.5% expand Show data source
enantiomeric ratio: ≥97:3 (GC) expand Show data source
enantiomeric ratio: ≥99.5:0.5 (GC) expand Show data source
Empirical Formula (Hill Notation)
C8H10O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 685836 external link
Packaging
5, 25 g in glass bottle
Sigma Aldrich - 726753 external link
Packaging
25, 100 g in glass bottle
Legal Information
ChiPros is a registered trademark of BASF SE
Sigma Aldrich - 77849 external link
Packaging
1, 5 mL in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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