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Cholestane-3,7,12,26,27-pentol,(3b,5a,7a,12a)- (9CI) structure
Cholestane-3,7,12,26,27-pentol,(3b,5a,7a,12a)- (9CI) structure

Cholestane-3,7,12,26,27-pentol,(3b,5a,7a,12a)- (9CI)

Iupac Name:[chloro(diphenyl)methyl]benzene
CAS No.:76-83-5
Molecular Weight:278.7754
1. Names and Identifiers
1.1 Name
Cholestane-3,7,12,26,27-pentol,(3b,5a,7a,12a)- (9CI)
1.2 Synonyms

5a-Cholestane-3b,7a,12a,26,27-pentol (7CI,8CI) Latimerol

1.3 CAS No.
76-83-5
1.4 CID
6456
1.5 Molecular Formula
C15H30N2O4 (isomer)
1.6 Inchi
InChI=1S/C19H15Cl/c20-19(16-10-4-1-5-11-16,17-12-6-2-7-13-17)18-14-8-3-9-15-18/h1-15H
1.7 InChkey
JBWKIWSBJXDJDT-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)Cl
1.9 Isomers Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)Cl
2. 3D Conformer
3. Properties
3.1 Melting Point
110-113℃
3.2 Boiling Point
°Cat760mmHg
3.3 Refractive Index
1.5 (20 C)
3.4 Flash Point
106.6°C
4. Safety and Handling
4.1 Risk Statements
R14;R34;R50/53
4.2 Safety Statements
S26;S36/37/39;S45;S61
4.3 HazardClass
8
4.3 PackingGroup
III
4.4 Transport
UN 3261
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin corrosion, Category 1B

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H314 Causes severe skin burns and eye damage

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.

P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower].

P363 Wash contaminated clothing before reuse.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P310 Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

Storage

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

6. Computational chemical data
  • Molecular Weight:278.7754g/mol
  • Molecular Formula:C15H30N2O4
  • XLogP3-AA:5
  • Exact Mass:278.086228
  • Monoisotopic Mass:278.086228
  • Complexity:235
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:0
  • Topological Polar Surface Area:0
  • Heavy Atom Count:20
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
8. Question & Answer
  • Triphenylchloromethane is a reagent used for the protection of amines, carboxylic acids,alcohols, and thiols.The Handling, Storage, and Precaution: use chemical safety goggles and rubber gloves. Do not breathe dust. Avoid prolonged or repeated exposure. Wash thoroughly after handling. It is an irri...
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