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3446-90-0 molecular structure
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[4-(methylsulfanyl)phenyl]methanol

ChemBase ID: 146789
Molecular Formular: C8H10OS
Molecular Mass: 154.2294
Monoisotopic Mass: 154.04523594
SMILES and InChIs

SMILES:
CSc1ccc(cc1)CO
Canonical SMILES:
OCc1ccc(cc1)SC
InChI:
InChI=1S/C8H10OS/c1-10-8-4-2-7(6-9)3-5-8/h2-5,9H,6H2,1H3
InChIKey:
MTXQKSQYMREAGJ-UHFFFAOYSA-N

Cite this record

CBID:146789 http://www.chembase.cn/molecule-146789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[4-(methylsulfanyl)phenyl]methanol
IUPAC Traditional name
[4-(methylsulfanyl)phenyl]methanol
Synonyms
4-(Methylthio)benzyl alcohol
4-(Hydroxymethyl)thioanisole
4-(Methylmercapto)benzyl alcohol
4-(METHYLTHIO)BENZYL ALCOHOL
4-(甲硫基)苄醇
4-(甲基硫代)苄醇
CAS Number
3446-90-0
MDL Number
MFCD00009706
PubChem SID
24853829
162240981
PubChem CID
592968

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 592968 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.989072  H Acceptors
H Donor LogD (pH = 5.5) 1.8341132 
LogD (pH = 7.4) 1.8341131  Log P 1.8341132 
Molar Refractivity 45.6328 cm3 Polarizability 17.671856 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
41-43 °C(lit.) expand Show data source
41-43°C expand Show data source
Boiling Point
108-109 °C/0.4 mmHg(lit.) expand Show data source
108-109°C/0.4mm expand Show data source
Flash Point
>110°C(230°F) expand Show data source
>113 °C expand Show data source
>235.4 °F expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
98% expand Show data source
Linear Formula
CH3SC6H4CH2OH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 230685 external link
Packaging
10, 50 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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