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6-Heptenoic acid, 7-[3-(4-fluorophenyl)-2,3-dihydro-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-, methyl ester structure
6-Heptenoic acid, 7-[3-(4-fluorophenyl)-2,3-dihydro-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-, methyl ester structure

6-Heptenoic acid, 7-[3-(4-fluorophenyl)-2,3-dihydro-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-, methyl ester

Iupac Name:1H-indol-7-ol
CAS No.: 2380-84-9
Molecular Weight:133.15
Modify Date.: 2021-08-10 17:56
1. Names and Identifiers
1.1 Name
6-Heptenoic acid, 7-[3-(4-fluorophenyl)-2,3-dihydro-1-(1-methylethyl)-1H-indol-2-yl]-5-hydroxy-3-oxo-, methyl ester
1.2 CAS No.
2380-84-9
1.3 CID
2737651
1.4 Molecular Formula
C13H13F3N2S (isomer)
1.5 Inchi
InChI=1S/C8H7NO/c10-7-3-1-2-6-4-5-9-8(6)7/h1-5,9-10H
1.6 InChkey
ORVPXPKEZLTMNW-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC2=C(C(=C1)O)NC=C2
1.8 Isomers Smiles
C1=CC2=C(C(=C1)O)NC=C2
2. Properties
3.1 Melting point
84-88oC
3.1 Boiling point
311.6±42.0 °C(Predicted)
3.1 Refractive index
1.739
3.1 Flash Point
163.7±20.4 °C (Predicted)
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
133.05300
3.1 PSA
36.02000
3.1 logP
1.87350
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S36/37/39;S24/25
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Serious eye damage, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H318 Causes serious eye damage

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.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

P310 Immediately call a POISON CENTER/doctor/\u2026

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 133.15g/mol
  • Molecular Formula: C13H13F3N2S
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 133.052763847
  • Monoisotopic Mass: 133.052763847
  • Complexity: 126
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 1
  • Topological Polar Surface Area: 36
  • Heavy Atom Count: 10
  • 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: AAADcYByIAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAzBngQ8xvLJkgCgAzRnRASCgCAxYiAI2aA/bJgKJuLSkZOEcAhk0BHY2AeQ0LAOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==
7. Realated Product Infomation