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100760-04-1 molecular structure
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(1S)-1-(4-bromophenyl)ethan-1-ol

ChemBase ID: 141245
Molecular Formular: C8H9BrO
Molecular Mass: 201.06046
Monoisotopic Mass: 199.98367691
SMILES and InChIs

SMILES:
C[C@@H](c1ccc(cc1)Br)O
Canonical SMILES:
C[C@@H](c1ccc(cc1)Br)O
InChI:
InChI=1S/C8H9BrO/c1-6(10)7-2-4-8(9)5-3-7/h2-6,10H,1H3/t6-/m0/s1
InChIKey:
XTDTYSBVMBQIBT-LURJTMIESA-N

Cite this record

CBID:141245 http://www.chembase.cn/molecule-141245.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1S)-1-(4-bromophenyl)ethan-1-ol
IUPAC Traditional name
(1S)-1-(4-bromophenyl)ethanol
Synonyms
(1S)-1-(4-bromophenyl)ethan-1-ol
(S)-4′-Bromo-1-phenylethanol
(S)-1-(4-Bromophenyl)ethanol
(S)-4-Bromo-α-methylbenzyl alcohol
(S)-1-(4-Bromophenyl)ethanol
(S)-1-(4-溴苯基)乙醇
(S)-4′-溴-1-苯基乙醇
(S)-4-溴-α-甲基苯甲醇
CAS Number
100760-04-1
MDL Number
MFCD06201860
PubChem SID
162235480
PubChem CID
2734890

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2734890 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.772234  H Acceptors
H Donor LogD (pH = 5.5) 2.3912237 
LogD (pH = 7.4) 2.3912237  Log P 2.3912237 
Molar Refractivity 44.9155 cm3 Polarizability 17.40694 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
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.322 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.570 expand Show data source
Optical Rotation
[α]20/D -38.0°, c = 1 in chloroform expand Show data source
Hydrophobicity(logP)
2.276 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H312-H315-H319-H332-H335 expand Show data source
GHS Precautionary statements
P261-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
Purity
95% expand Show data source
95+% expand Show data source
Linear Formula
BrC6H4CH(CH3)OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 686301 external link
Packaging
1 g in glass bottle
250 mg in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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