Methyl lucidenate N
- Iupac Name：9-bromo-9H-fluorene
- CAS No.: 1940-57-4
- Molecular Weight：245.11456
- Modify Date.: 2022-02-11 09:15
1. Names and Identifiers
- 1.1 Name
- Methyl lucidenate N
- 1.2 Synonyms
Chol-8-en-24-oic acid, 3,7-dihydroxy-4,4,14-trimethyl-11,15-dioxo-, methyl ester, (3β,5α,7β)-
- 1.3 CAS No.
- 1940-57-4
- 1.4 CID
- 16024
- 1.5 Molecular Formula
- C36H41N5O12S (isomer)
- 1.6 Inchi
- InChI=1S/C13H9Br/c14-13-11-7-3-1-5-9(11)10-6-2-4-8-12(10)13/h1-8,13H
- 1.7 InChkey
- AHCDKANCCBEQJJ-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C1=CC=C2C(=C1)C(C3=CC=CC=C32)Br
- 1.9 Isomers Smiles
- C1=CC=C2C(=C1)C(C3=CC=CC=C32)Br
2. Properties
- 3.1 Density
- 1.39±0.1 g/cm3(Predicted)
- 3.1 Melting point
- 101-105℃
- 3.1 Refractive index
- 1.681
- 3.1 Flash Point
- 192.7±20.5 °C (Predicted)
- 3.1 Vapour pressure
- 0.000376mmHg at 25°C
- 3.1 Precise Quality
- 243.98900
- 3.1 PSA
- 0.00000
- 3.1 logP
- 4.15130
- 3.1 pKa
- 13.69±0.70(Predicted)
3. Safety and Handling
- 4.1 Risk Statements
- R34;R43
- 4.1 Safety Statements
- S26;S36/37/39;S45
- 4.1 Packing Group
- III
- 4.1 Hazard Class
- 8
- 4.1 RIDADR
- UN 1759
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- LL5890000
4. 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
5. Computational chemical data
- Molecular Weight: 245.11456g/mol
- Molecular Formula: C36H41N5O12S
- Compound Is Canonicalized: True
- XLogP3-AA: 3.9
- Exact Mass: 243.98876
- Monoisotopic Mass: 243.98876
- Complexity: 191
- Rotatable Bond Count: 0
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 0
- Topological Polar Surface Area: 0
- Heavy Atom Count: 14
- 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
- CACTVS Substructure Key Fingerprint: AAADccBwAAAAEAAAAAAAAAAAAAAAAYAAAAAwYAAAAAAAAGABQAAAGABAAAABzACAGAAwAIAAAACAAiBCAAACAAAgAAAIiAAAAKgIICKAERCAIAAggAAIiBcAgMAOgAAAAAAQAAAAAAAAACAAAQgACEAAAA==
7. Realated Product Infomation
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