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Cas Database |
| Name |
2-(Benzothioylthio)acetic acid |
EINECS | 213-393-0 |
| CAS No. | 942-91-6 | Density | 1.379 g/cm3 |
| PSA | 94.69000 | LogP | 2.17990 |
| Solubility | N/A | Melting Point |
125-127 ºC |
| Formula | C9H8 O2 S2 | Boiling Point | 375.5 °C at 760 mmHg |
| Molecular Weight | 212.293 | Flash Point | 180.9 °C |
| Transport Information | N/A | Appearance | Dark red. |
| Safety | S26;S36 | Risk Codes | R36/37/38 |
| Molecular Structure |
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Hazard Symbols |
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| Synonyms |
Aceticacid, [(phenylthioxomethyl)thio]- (9CI); Benzoic acid, dithio-, carboxymethylester (6CI); Benzoic acid, dithio-, ester with mercaptoacetic acid (7CI,8CI);Acetic acid, mercapto-, dithiobenzoate (8CI); (Thiobenzoylthio)acetic acid;2-(Phenylcarbonothioylthio)acetic acid; Carboxymethyl dithiobenzoate; NSC42331; NSC 68200; Thiobenzoyl thioglycolate; [(Phenylcarbonothioyl)thio]aceticacid |
Article Data | 30 |
2-(Benzothioylthio)acetic acid Chemical Properties
Product Name: ((Phenylthioxomethyl)thio)acetic acid (CAS NO.942-91-6)
Molecular Formula: C9H8O2S2
Molecular Weight: 212.29g/mol
Mol File: 942-91-6.mol
EINECS: 213-393-0
Melting Point: 125-127 °C(lit.)
Boiling point: 375.5 °C at 760 mmHg
Flash Point: 180.9 °C
Density: 1.379 g/cm3
Surface Tension: 70.5 dyne/cm
Enthalpy of Vaporization: 65.72 kJ/mol
Vapour Pressure: 2.63E-06 mmHg at 25°C
XLogP3-AA: 2.5
H-Bond Donor: 1
H-Bond Acceptor: 2
Structure Descriptors of ((Phenylthioxomethyl)thio)acetic acid (CAS NO.942-91-6):
IUPAC Name: 2-(benzenecarbonothioylsulfanyl)acetic acid
Canonical SMILES: C1=CC=C(C=C1)C(=S)SCC(=O)O
InChI: InChI=1S/C9H8O2S2/c10-8(11)6-13-9(12)7-4-2-1-3-5-7/h1-5H,6H2,(H,10,11)
InChIKey: XBEIANFIOZTEDE-UHFFFAOYSA-N
2-(Benzothioylthio)acetic acid Safety Profile
Safety Information of ((Phenylthioxomethyl)thio)acetic acid (CAS NO.942-91-6):
Hazard Codes: Xi
Risk Statements: 36/37/38
36: Irritating to the eyes
37: Irritating to the respiratory system
38: Irritating to the skin
Safety Statements: 26-36
26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice
36: Wear suitable protective clothing
WGK Germany: 3
HazardClass: IRRITANT
HS Code: 29309070
2-(Benzothioylthio)acetic acid Specification
((Phenylthioxomethyl)thio)acetic acid , its CAS NO. is 942-91-6, the synonym is EINECS 213-393-0 .
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