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77472-39-0 molecular structure
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(3-nitrophenyl)methanethiol

ChemBase ID: 151943
Molecular Formular: C7H7NO2S
Molecular Mass: 169.20098
Monoisotopic Mass: 169.01974947
SMILES and InChIs

SMILES:
c1cc(cc(c1)[N+](=O)[O-])CS
Canonical SMILES:
SCc1cccc(c1)[N+](=O)[O-]
InChI:
InChI=1S/C7H7NO2S/c9-8(10)7-3-1-2-6(4-7)5-11/h1-4,11H,5H2
InChIKey:
MNNASYKPIIJEJF-UHFFFAOYSA-N

Cite this record

CBID:151943 http://www.chembase.cn/molecule-151943.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3-nitrophenyl)methanethiol
IUPAC Traditional name
(3-nitrophenyl)methanethiol
Synonyms
(3-Nitrophenyl)methanethiol
(3-Nitrobenzyl)mercaptan
(3-硝基苯基)甲硫醇
(3-硝基苄基)硫醇
CAS Number
77472-39-0
MDL Number
MFCD00024542
PubChem SID
24880334
162246089
PubChem CID
3294432

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
566942 external link Add to cart Please log in.
Data Source Data ID
PubChem 3294432 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.9304495  H Acceptors
H Donor LogD (pH = 5.5) 2.3972347 
LogD (pH = 7.4) 2.3960633  Log P 2.3972497 
Molar Refractivity 46.2272 cm3 Polarizability 17.092701 Å3
Polar Surface Area 45.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
179.6 °F expand Show data source
82 °C expand Show data source
Refractive Index
n20/D 1.6070(lit.) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US) expand Show data source
Purity
97% expand Show data source
Bulk Density
1.270 g/mL expand Show data source
Linear Formula
O2NC6H4CH2SH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 566942 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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