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| CAS No.: | 98-02-2 |
|---|---|
| Name: | Furfuryl mercaptan |
| Article Data: | 19 |
| Molecular Structure: | |
|
|
|
| Formula: | C5H6OS |
| Molecular Weight: | 114.168 |
| Synonyms: | (2-Furanyl)methylmercaptan;2-(Mercaptomethyl)furan;2-Furfurylmercaptan;2-Furylmethanethiol;2-Furylmethyl mercaptan;Furan-2-ylmethanethiol;Furfuryl mercaptan;Furfurylthiol;NSC 41142; |
| EINECS: | 202-628-2 |
| Density: | 1.112 g/cm3 |
| Melting Point: | 157.5 °C |
| Boiling Point: | 155 °C at 760 mmHg |
| Flash Point: | 45 °C |
| Solubility: | insoluble in water |
| Appearance: | clear colorless to pale yellow liquid |
| Hazard Symbols: |
 Xn F
|
| Risk Codes: | 10-36/37-20/21/22 |
| Safety: | Poison by intraperitoneal route. Experimental reproductive effects. Used as a flavoring in chocolate, fruit, nuts, and coffee. When heated to decomposition it emits toxic fumes of SOx. |
| Transport Information: | UN 3336 |
| PSA: | 51.94000 |
| LogP: | 1.70940 |
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Chemistry
Molecular Structure of 2-Furanmethanethiol (CAS NO.98-02-2):
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IUPAC Name: Furan-2-ylmethanethiol
Canonical SMILES: C1=COC(=C1)CS
InChI: InChI=1S/C5H6OS/c7-4-5-2-1-3-6-5/h1-3,7H,4H2
InChIKey: ZFFTZDQKIXPDAF-UHFFFAOYSA-N
Molecular Weight: 114.16554 [g/mol]
Molecular Formula: C5H6OS
XLogP3: 1.3
H-Bond Donor: 0
H-Bond Acceptor: 1
EINECS: 202-628-2
Index of Refraction: 1.523
Molar Refractivity: 31.36 cm3
Molar Volume: 102.5 cm3
Surface Tension: 35.2 dyne/cm
Density: 1.112 g/cm3
Flash Point: 45 °C
Enthalpy of Vaporization: 37.56 kJ/mol
Boiling Point: 155 °C at 760 mmHg
Vapour Pressure: 3.98 mmHg at 25 °C
Appearance: clear colorless to pale yellow liquid
storage temp.: Flammables area
Water Solubility: insoluble
Classification Code: Reproductive Effect
Product Categories: Furans;thiol Flavor; Sulfides flavors
Uses
2-Furanmethanethiol (CAS NO.98-02-2) is used for coffee, chocolate, tobacco, etc.
Toxicity Data With Reference
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 100mg/kg (100mg/kg) | National Technical Information Service. Vol. AD277-689, |
Consensus Reports
Reported in EPA TSCA Inventory.
Safety Profile
Poison by intraperitoneal route. Experimental reproductive effects. Used as a flavoring in chocolate, fruit, nuts, and coffee. When heated to decomposition it emits toxic fumes of SOx.
Safety Information of 2-Furanmethanethiol (CAS NO.98-02-2):
Hazard Codes: 
F,
Xn
Risk Statements: 10-36/37-20/21/22
R10:Flammable.
R36/37:Irritating to eyes and respiratory system.
R20/21/22:Harmful by inhalation, in contact with skin and if swallowed.
Safety Statements: 23-24/25-16-36-26-7/9
S23:Do not breathe vapour.
S24/25:Avoid contact with skin and eyes.
S16:Keep away from sources of ignition.
S36:Wear suitable protective clothing.
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.
S7:Keep container tightly closed.
S9:Keep container in a well-ventilated place.
RIDADR: UN 3336 3/PG 3
WGK Germany: 3
RTECS: LU2100000
F: 10-13-23
HazardClass: 3
PackingGroup: III
Standards and Recommendations
DOT Classification: 3; Label: Flammable Liquid, Poison (UN 1228); DOT Class: 6.1; Label: Poison, Flammable Liquid (UN 3071)
Specification
2-Furanmethanethiol (CAS NO.98-02-2), its Synonyms are (2-Furanyl)methylmercaptan ; 2-(Mercaptomethyl)furan ; 2-Furfurylmercaptan ; 2-Furylmethyl mercaptan ; Furfuryl mercaptan ; Furfuryl mercaptan (natural) ; Furfuryl thiol .