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107-03-9 molecular structure
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propane-1-thiol

ChemBase ID: 145826
Molecular Formular: C3H8S
Molecular Mass: 76.16062
Monoisotopic Mass: 76.03467126
SMILES and InChIs

SMILES:
CCCS
Canonical SMILES:
CCCS
InChI:
InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3
InChIKey:
SUVIGLJNEAMWEG-UHFFFAOYSA-N

Cite this record

CBID:145826 http://www.chembase.cn/molecule-145826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
propane-1-thiol
IUPAC Traditional name
propanethiol
Synonyms
NPM™
n-Propylmercaptan
Mercaptan C3
1-Propanethiol
1-PP
1-Propanethiol
Propyl mercaptan
Propyl mercaptan
丙硫醇
正丙基硫醇
1-丙硫醇
1-丙硫醇
丙基硫醇
CAS Number
107-03-9
EC Number
203-455-5
MDL Number
MFCD00004900
Beilstein Number
1696860
PubChem SID
24901758
24887967
24898589
24874510
162240028
PubChem CID
7848
FEMA ID
3521
Council of Europe Number
11816
Flavis Number
12.071

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7848 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
LogD (pH = 7.4) 1.6114892  Log P 1.6121227 
Molar Refractivity 23.5625 cm3 Polarizability 9.321218 Å3
Polar Surface Area 0.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 10.203268 
H Acceptors H Donor
LogD (pH = 5.5) 1.6121147 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Apperance
Liquid, Packaged under argon expand Show data source
Melting Point
-113 °C(lit.) expand Show data source
-113°C expand Show data source
Boiling Point
67-68 °C(lit.) expand Show data source
67-68°C expand Show data source
Flash Point
-20 °C expand Show data source
-20°C(4°F) expand Show data source
-4 °F expand Show data source
Density
0.841 g/mL at 25 °C(lit.) expand Show data source
0.8410 expand Show data source
Refractive Index
1.4380 expand Show data source
n20/D 1.437(lit.) expand Show data source
n20/D 1.438 expand Show data source
Vapor Pressure
122 mmHg ( 20 °C) expand Show data source
Vapor Density
2.54 (vs air) expand Show data source
Organoleptic
vegetable; sulfurous; alliaceous (onion, garlic) expand Show data source
Storage Warning
Air Sensitive expand Show data source
RTECS
TZ7300000 expand Show data source
European Hazard Symbols
Flammable Flammable (F) expand Show data source
Nature polluting Nature polluting (N) expand Show data source
X expand Show data source
Harmful Harmful (Xn) expand Show data source
UN Number
2402 expand Show data source
UN2402 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
3 expand Show data source
Packing Group
2 expand Show data source
II expand Show data source
Risk Statements
11-22-37/38-41 expand Show data source
11-22-37/38-41-50 expand Show data source
Safety Statements
16-26-39 expand Show data source
9-16-23-26-36/37/39-61 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS02 expand Show data source
GHS05 expand Show data source
GHS07 expand Show data source
GHS09 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H225-H302-H315-H318-H335 expand Show data source
H225-H318-H315-H400-H302-H335 expand Show data source
GHS Precautionary statements
P210-P261-P280-P273-P305+P351+P338-P403 expand Show data source
P210-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
RID/ADR
UN 2402 3/PG 2 expand Show data source
Regulation Compliance
EU Regulation 1334/2008 & 178/2002 expand Show data source
FDA 21 CFR (172.515) expand Show data source
Allergens
no known allergens expand Show data source
Purity
≥98% expand Show data source
≥98.5% (GC) expand Show data source
98% expand Show data source
99% expand Show data source
Grade
Halal expand Show data source
Kosher expand Show data source
NI expand Show data source
puriss. expand Show data source
Linear Formula
CH3CH2CH2SH expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - W352101 external link
Packaging
1 sample in glass bottle
1, 2 kg in glass bottle
Sigma Aldrich - P50757 external link
Packaging
100, 500 mL in glass bottle
2 L in glass bottle
Sigma Aldrich - 525820 external link
Legal Information
Product of Elf Atochem

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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