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
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
5. Computational chemical data
- Molecular Weight: 416.57348g/mol
- Molecular Formula: C36H60O9
- 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==
7. Realated Product Infomation