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7217-59-6 molecular structure
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2-methoxybenzene-1-thiol

ChemBase ID: 7804
Molecular Formular: C7H8OS
Molecular Mass: 140.20282
Monoisotopic Mass: 140.02958588
SMILES and InChIs

SMILES:
COc1c(cccc1)S
Canonical SMILES:
COc1ccccc1S
InChI:
InChI=1S/C7H8OS/c1-8-6-4-2-3-5-7(6)9/h2-5,9H,1H3
InChIKey:
DSCJETUEDFKYGN-UHFFFAOYSA-N

Cite this record

CBID:7804 http://www.chembase.cn/molecule-7804.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxybenzene-1-thiol
IUPAC Traditional name
thioguaiacol
Synonyms
2-Mercaptoanisole
2-Methoxybenzenethiol
2-Methoxyphenyl mercaptan
2-Methoxythiophenol 98%
2-Methoxybenzenethiol
Thioguaiacol
2-Methoxythiophenol
o-METHOXYTHIOPHENOL
2-methoxybenzene-1-thiol
2-甲氧基硫代苯酚
2-甲氧基硫代苯酚
硫代愈疮木酚
邻甲氧基苯硫酚
2-甲氧基苯硫酚
CAS Number
7217-59-6
EC Number
230-605-7
MDL Number
MFCD00004834
Beilstein Number
2042178
PubChem SID
24883966
160971111
24851089
PubChem CID
23642
FEMA ID
4159
Flavis Number
12.139

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.1143456  H Acceptors
H Donor LogD (pH = 5.5) 1.8182387 
LogD (pH = 7.4) 0.83759457  Log P 1.9087818 
Molar Refractivity 40.531 cm3 Polarizability 15.894836 Å3
Polar Surface Area 9.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
alcohol: soluble expand Show data source
H2O: insoluble expand Show data source
Melting Point
161 - 163°C expand Show data source
Boiling Point
225-228°C expand Show data source
225-228°C expand Show data source
99 °C/8 mmHg(lit.) expand Show data source
99°C/8mm expand Show data source
Flash Point
204.8 °F expand Show data source
85°C(185°F) expand Show data source
95°C expand Show data source
96 °C expand Show data source
Density
1.152 expand Show data source
1.152 g/mL at 25 °C(lit.) expand Show data source
Refractive Index
1.591 expand Show data source
1.5910 expand Show data source
1.5918 expand Show data source
n20/D 1.591 expand Show data source
n20/D 1.591(lit.) expand Show data source
Hydrophobicity(logP)
2.539 expand Show data source
Organoleptic
caramel; smoky; coffee expand Show data source
Storage Warning
Air Sensitive expand Show data source
Harmful/Irritant/Stench/Air Sensitive/Store under Argon expand Show data source
IRRITANT, STENCH expand Show data source
RTECS
DC1790000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) 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
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:22 expand Show data source
Safety Statements
23-26-36/37 expand Show data source
26-36/37 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
true expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
H302-H315-H319-H335-H227 expand Show data source
GHS Precautionary statements
P261-P280H-P305+P351+P338 expand Show data source
P261-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
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥95.0% (GC) expand Show data source
≥97% expand Show data source
95% expand Show data source
97% expand Show data source
Grade
FG expand Show data source
Halal expand Show data source
purum expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
CH3OC6H4SH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05207633 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 184055 external link
Packaging
2, 10 g in glass bottle
Sigma Aldrich - W415901 external link
Packaging
1 kg in glass bottle
1 sample in glass bottle
25, 100, 500 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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