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o-Toluenethiol(CAS No. 137-06-4)

o-Toluenethiol C7H8S (cas 137-06-4) Molecular Structure

137-06-4 Structure

Identification and Related Records

【Name】
o-Toluenethiol
【Iupac name】
2-methylbenzenethiol
【CAS Registry number】
137-06-4
【Synonyms】
2-Methylbenzenethiol
2-Methylthiophenol
o-Thiocresol
2-Thiocresol
2-Mercaptotoluene
2-mercapto-toluen
2-Methybenzenethiol
2-methyl-benzenethio
2-methylmercaptobenzene
2-methylphenylmercaptan
2-Toluenethiol
Benzenethiol,2-methyl-
o-Mercaptotoluene
【EINECS(EC#)】
205-276-8
【Molecular Formula】
C7H8S (Products with the same molecular formula)
【Molecular Weight】
124.2
【Inchi】
InChI=1/C7H8S/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3
【InChIKey】
LXUNZSDDXMPKLP-UHFFFAOYSA-N
【Canonical SMILES】
CC1=CC=CC=C1S
【MOL File】
137-06-4.mol

Chemical and Physical Properties

【Appearance】
brown clear liquid.
【Density】
1.054
【Melting Point】
14℃
【Boiling Point】
194℃
【Vapour】
0.601mmHg at 25°C
【Refractive Index】
1.579-1.581
【Flash Point】
63℃
【Water】
insoluble
【Solubilities】
insoluble
【Stability】
Stable under normal temperatures and pressures.
【HS Code】
29309070
【Storage temp】
Keep away from heat, sparks, and flame. Keep away from sources of ignition. Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances.
【Spectral properties】
Index of refraction: 1.570 @ 20 deg C/4 deg C
MAX ABSORPTION (ISOOCTANE): 236 NM (LOG E= 3.88); 271 NM (LOG E= 2.83); 279 NM (LOG E= 2.86); 286.5 NM (LOG E= 2.76)
IR: 5914 (Coblentz Society Spectral Collection)
UV: 1-153 (Organic Electronic Spectral Data, Phillips et al, John Wiley & Sons, New York)
NMR: 9803 (Sadtler Research Laboratories Spectral Collection)
MASS: 65 (Aldermaston, Eight Peak Index of Mass Spectra, UK)
MASS: 4056 (National Bureau of Standards EPA-NIH Mass Spectra Data Base, NSRDS-NBS-63)
【Computed Properties】
Molecular Weight:124.20342 [g/mol]
Molecular Formula:C7H8S
XLogP3:2.9
H-Bond Donor:1
H-Bond Acceptor:1
Rotatable Bond Count:0
Tautomer Count:3
Exact Mass:124.034671
MonoIsotopic Mass:124.034671
Topological Polar Surface Area:1
Heavy Atom Count:8
Formal Charge:0
Complexity:70.8
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Ring Count:1
Effective Rotor Count:0
Conformer Sampling RMSD:0.4
CID Conformer Count:1

Safety and Handling

【Hazard Codes】
Xn:Harmful;
【Risk Statements】
R20/21/22;R36/37/38
【Safety Statements 】
S26;S36/37/39
【HazardClass】
6.1
【Hazard Note】
Harmful/Irritant/Stench
【Safety】

Poison by intraperitoneal route. A flammable liquid. When heated to decomposition it emits toxic fumes of SOx.
Hazard Codes: IrritantXi,HarmfulXn
Risk Statements:
R37/38: Irritating to respiratory system and skin .
R41: Risk of serious damage to eyes.
R36/37/38: Irritating to eyes, respiratory system and skin .
R20/21/22: Harmful by inhalation, in contact with skin and if swallowed .
Safety Statements:
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice .
S39: Wear eye/face protection .
S36/37/39: Wear suitable protective clothing, gloves and eye/face protection .
RIDADR: 2810
WGK Germany: 3
RTECS: XT8750000
Hazard Note: Harmful/Irritant/Stench
HazardClass: 6.1
PackingGroup of o-Toluenethiol (CAS NO.137-06-4): III

【PackingGroup 】
III
【Sensitive】
Stench
【Transport】
2810
【Specification】

 o-Toluenethiol (CAS NO.137-06-4), its Synonyms are 2-Methylbenzenethiol ; 2-Methylphenylthiol ; 2-Methylthiophenol ; 2-Toluenethiol ; Benzenethiol, 2-methyl- ; o-Mercaptotoluene ; o-Methylbenzenethiol ; o-Methylthiophenol ; o-Thiocresol ; Toluene, 2-mercapto- ; Tolylmercaptan, o- ; Tolylthiol, o- .

【Report】

Reported in EPA TSCA Inventory.

【Disposal Methods】
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.

Use and Manufacturing

【Use and Manufacturing】
Methods of Manufacturing

REDUCTION OF TOLUENE-O-SULPHONYL WITH TIN AND HYDROCHLORIC ACID
U.S. Production

(1977) NOT PRODUCED COMMERCIALLY IN USA
(1979) NOT PRODUCED COMMERCIALLY IN USA
【Usage】
Antiseptic, dermatologic unspecified isomer.

Biomedical Effects and Toxicity

【Therapeutic Uses】
ANTISEPTIC; DERMATOLOGIC AGENT (UNSPECIFIED ISOMER)-NO EVIDENCE OF CURRENT USE

Environmental Fate and Exposure Potential

【Environmental Fate/Exposure Summary】
TERRESTRIAL FATE: Based on a classification scheme(1), an estimated Koc value of 440(SRC), determined from a structure estimation method(2), indicates that 2-thiocresol is expected to have moderate mobility in soil(SRC). The pKa of 2-thiocresol is 6.64(3) indicating that the anionic form of 2-thiocresol will exist in slightly acidic to basic soils and anions are expected to have higher mobility than the neutral species(SRC). Volatilization of 2-thiocresol from moist soil surfaces is expected to be an important fate process(SRC) given an estimated Henry's Law constant of 3.6X10-4 atm-cu m/mole(SRC), using a fragment constant estimation method(4). However, 2-thiocresol in the anionic form will not volatilize. 2-Thiocresol is not expected to volatilize from dry soil surfaces(SRC) based upon a vapor pressure of 0.816 mm Hg(5).
AQUATIC FATE: Based on a classification scheme(1), an estimated Koc value of 440(SRC), determined from an estimation method(2), indicates that 2-thiocresol is expected to slightly adsorb to suspended solids and sediment(SRC). Volatilization of the neutral species from water surfaces is expected(3) based upon an estimated Henry's Law constant of 3.6X10-4 atm-cu m/mole(SRC), developed using a fragment constant estimation method(4). Using this Henry's Law constant and an estimation method(3), volatilization half-lives for a model river and model lake are 3 hrs and 5.2 days, respectively(SRC). A pKa of 6.64(5) indicates that the anionic form of 2-thiocresol will exist in slightly acidic to basic waters and the anionic form will not volatilize from water(SRC). According to a classification scheme(6), an estimated BCF of 62(SRC), from an estimated log Kow of 3.2(7) and a regression-derived equation(8), suggests the potential for bioconcentration in aquatic organisms is moderate.
ATMOSPHERIC FATE: According to a model of gas/particle partitioning of semivolatile organic compounds in the atmosphere(1), 2-thiocresol, which has a vapor pressure of 0.816 mm Hg at 25 deg C(2), is expected to exist solely in the vapor-phase in the ambient atmosphere. Vapor- phase 2-thiocresol is degraded in the atmosphere by reaction with photochemically-produced hydroxyl radicals(SRC); the half-life for this reaction in air is estimated to be 27 hrs(SRC), calculated from its rate constant of 1.4X10-11 cu cm/molecule-sec at 25 deg C(SRC) determined using a structure estimation method(3). Although thiocresols may be susceptible to photolysis, sufficient experimental data are not available to predict the relative importance of their photolysis in the environment(SRC).

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Raw materials

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