-
Name
S-methyl 4-fluoro-2-hydroxybutanethioate
- EINECS
- CAS No. 100700-28-5
- Density 1.212g/cm3
- Solubility
- Melting Point
- Formula C5H9 F O2 S
- Boiling Point 232.4°Cat760mmHg
- Molecular Weight 152.20
- Flash Point 94.4°C
- Transport Information
- Appearance
- Safety Poison by inhalation. When heated to decomposition it emits toxic fumes of F− and SOx. See also ESTERS.
- Risk Codes
-
Molecular Structure
- Hazard Symbols
- Synonyms
- PSA
- LogP
Butyric acid, 4-fluoro-2-hydroxythio-, S-methyl ester Chemical Properties
Product Name: Butyric acid, 4-fluoro-2-hydroxythio-, S-methyl ester (CAS NO.100700-28-5)
Molecular Formula: C5H9FO2S
Molecular Weight: 152.20g/mol
Mol File: 100700-28-5.mol
Boiling point: 232.4 °C at 760 mmHg
Flash Point: 94.4 °C
Density: 1.212 g/cm3
Surface Tension: 37.4 dyne/cm
Enthalpy of Vaporization: 54.53 kJ/mol
Vapour Pressure: 0.0111 mmHg at 25°C
XLogP3-AA: 0.7
H-Bond Donor: 1
H-Bond Acceptor: 5
Structure Descriptors of Butyric acid, 4-fluoro-2-hydroxythio-, S-methyl ester (CAS NO.100700-28-5):
IUPAC Name: S-methyl 4-fluoro-2-hydroxybutanethioate
Canonical SMILES: CSC(=O)C(CCF)O
InChI: InChI=1S/C5H9FO2S/c1-9-5(8)4(7)2-3-6/h4,7H,2-3H2,1H3
InChIKey: ASPNJYUDYUKRDH-UHFFFAOYSA-N
Butyric acid, 4-fluoro-2-hydroxythio-, S-methyl ester Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| cat | LCLo | inhalation | 100mg/m3/10M (100mg/m3) | National Technical Information Service. Vol. PB158-508, | |
| dog | LCLo | inhalation | 63mg/m3/10M (63mg/m3) | National Technical Information Service. Vol. PB158-508, | |
| monkey | LCLo | inhalation | 200mg/m3/10M (200mg/m3) | National Technical Information Service. Vol. PB158-508, | |
| mouse | LCLo | inhalation | 23mg/m3/10M (23mg/m3) | National Technical Information Service. Vol. PB158-508, | |
| rabbit | LCLo | inhalation | 63mg/m3/10M (63mg/m3) | National Technical Information Service. Vol. PB158-508, |
Butyric acid, 4-fluoro-2-hydroxythio-, S-methyl ester Safety Profile
Poison by inhalation. When heated to decomposition it emits toxic fumes of F− and SOx. See also ESTERS.
Butyric acid, 4-fluoro-2-hydroxythio-, S-methyl ester Specification
Butyric acid, 4-fluoro-2-hydroxythio-, S-methyl ester , its CAS NO. is 100700-28-5, the synonyms are Butyric acid, gamma-fluoro-beta-hydroxy-, thiol-, methyl ester ; TL 1427 .
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