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

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