Benzenemethanol, 4-(methylthio)-α-[4-(methylthio)phenyl]-

Iupac Name：S-[(7R,8R,9S,10R,13S,14S,17R)-10,13-dimethyl-3,5'-dioxospiro[2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthrene-17,2'-oxolane]-7-yl] ethanethioate

CAS No.: 52-01-7

Molecular Weight：416.57348

Modify Date.: 2022-03-13 07:01

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1. Names and Identifiers

1.1 Name: Benzenemethanol, 4-(methylthio)-α-[4-(methylthio)phenyl]-
1.2 Synonyms: 4,4'-bis(methylthio)benzhydrole 4,4'-Bis-methylmercapto-benzhydrol 4,4'-bis-methylsulfanyl-benzhydrol Bis-(4-methylmercapto-phenyl)-methanol Bis-(4-methylsulfanyl-phenyl)-methanol bis(4-methylthiophenyl)methanol Hydroxy-bis-(4-methylmercapto-phenyl)-methan

1.3 CAS No.: 52-01-7

1.4 CID: 5833

1.5 Molecular Formula: C₃₆H₆₀O₉ (isomer)

1.6 Inchi: InChI=1S/C24H32O4S/c1-14(25)29-19-13-15-12-16(26)4-8-22(15,2)17-5-9-23(3)18(21(17)19)6-10-24(23)11-7-20(27)28-24/h12,17-19,21H,4-11,13H2,1-3H3/t17-,18-,19+,21+,22-,23-,24+/m0/s1

1.7 InChkey: LXMSZDCAJNLERA-ZHYRCANASA-N

1.8 Canonical Smiles: CC(=O)SC1CC2=CC(=O)CCC2(C3C1C4CCC5(C4(CC3)C)CCC(=O)O5)C

1.9 Isomers Smiles: CC(=O)S[C@@H]1CC2=CC(=O)CC[C@@]2([C@@H]3[C@@H]1[C@@H]4CC[C@]5([C@]4(CC3)C)CCC(=O)O5)C

2. Properties

3.1 Melting point: 198-207℃

3.1 Boiling point: 669.7±55.0 °C(Predicted)

3.1 Refractive index: -36 ° (C=1, CHCl3)

3.1 Vapour pressure: 3.24X10-11 mm Hg at 25 °C (est)

3.1 Precise Quality: 416.20200

3.1 PSA: 85.74000

3.1 logP: 4.85230

3.1 pKa: 13.59±0.20(Predicted)

3. Safety and Handling

4.1 Symbol: GHS08

4.1 Signal Word: Danger

4.1 Risk Statements: R40;R60

4.1 Safety Statements: S53;S22;S36/37/39;S45

4.1 Hazard Declaration: H360

4.1 RIDADR: NONH for all modes of transport

4.1 Caution Statement: P201-P280-P308 + P313

4.1 WGK Germany: 3

4.1 RTECS: TU4725000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Carcinogenicity, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled H351 Suspected of causing cancer
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 416.57348g/mol
Molecular Formula: C_₃₆H_₆₀O_₉
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 416.20213067
Monoisotopic Mass: 416.20213067
Complexity: 818
Rotatable Bond Count: 2
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 5
Topological Polar Surface Area: 85.7
Heavy Atom Count: 29
Defined Atom Stereocenter Count: 7
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcfB4OABAAAAAAAAAAAAAAAAAAaIAAAAwYIAAAAAAAGDAAAAAGgQAAAAAD0SEwACCCAAABAiIAqDSCAAAAAAgABAACAEAAEgAABIgAQACAAAEgAAoAQOKyPCPgAAAAAAAAACgAAUAACgAAYAADAAAAA==

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