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Home> Encyclopedia >   /  Heterocyclic compounds  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Pharmaceuticals and Biochemicals
F2964-2211 structure
F2964-2211 structure

F2964-2211

Iupac Name:1H-indol-6-ol
CAS No.:2380-86-1
Molecular Weight:133.14728
1. Names and Identifiers
1.1 Name
F2964-2211
1.2 Synonyms

2-((5-(4-bromophenyl)-1-phenyl-1h-imidazol-2-yl)thio)-n-phenylacetamide AKOS024477373 MCULE-9027626851 MOLPORT-009-698-118 ZINC44086125

1.3 CAS No.
2380-86-1
1.4 CID
524508
1.5 Molecular Formula
C16H20N4O3 (isomer)
1.6 Inchi
InChI=1S/C8H7NO/c10-7-2-1-6-3-4-9-8(6)5-7/h1-5,9-10H
1.7 InChkey
XAWPKHNOFIWWNZ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=CC2=C1C=CN2)O
1.9 Isomers Smiles
C1=CC(=CC2=C1C=CN2)O
2. Properties
3.1 Melting point
125-129℃
3.1 Refractive index
1.694
3.1 Vapour pressure
0.000369mmHg 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
R22;R41;R43;R51/53
4.1 Safety Statements
S2;S24;S26;S37/39;S61
4.1 Packing Group
4.1 Hazard Class
9
4.1 RIDADR
UN 3077
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin sensitization, Category 1

Serious eye damage, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H302 Harmful if swallowed

H317 May cause an allergic skin reaction

H318 Causes serious eye damage

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P273 Avoid release to the environment.

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/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

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

P362+P364 Take off contaminated clothing and wash it before reuse.

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

P391 Collect spillage.

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:133.14728g/mol
  • Molecular Formula:C16H20N4O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • 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
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