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AKOS022535745 structure
AKOS022535745 structure

AKOS022535745

Iupac Name:1H-indole-3-carboxylic acid
CAS No.: 771-50-6
Molecular Weight:161.16
Modify Date.: 2022-02-11 09:09
1. Names and Identifiers
1.1 Name
AKOS022535745
1.2 Synonyms

1-(p-chlorbenzyl)-1-methylhydrazin 1-(p-chlorobenzyl)-1-methylhydrazine N-(4-Chloro-benzyl)-N-methyl-hydrazine

1.3 CAS No.
771-50-6
1.4 CID
69867
1.5 Molecular Formula
C8H7ClN6 (isomer)
1.6 Inchi
InChI=1S/C9H7NO2/c11-9(12)7-5-10-8-4-2-1-3-6(7)8/h1-5,10H,(H,11,12)
1.7 InChkey
KMAKOBLIOCQGJP-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)C(=O)O
1.9 Isomers Smiles
C1=CC=C2C(=C1)C(=CN2)C(=O)O
2. Properties
3.1 Melting point
230-235℃
3.1 Refractive index
1.5050 (estimate)
3.1 Precise Quality
161.04800
3.1 PSA
53.09000
3.1 logP
1.86610
3. Safety and Handling
4.1 Risk Statements
R21/22;R36/37/38
4.1 Safety Statements
S26;S36/37/39
4.1 Hazard Class
IRRITANT
4.1 WGK Germany
3
4.1 RTECS
NK7882892
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 161.16g/mol
  • Molecular Formula: C8H7ClN6
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 161.047678466
  • Monoisotopic Mass: 161.047678466
  • Complexity: 193
  • Rotatable Bond Count: 1
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 53.1
  • Heavy Atom Count: 12
  • 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: AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCoAzT3TACCgCA1AiAI2aE4bNgIJvrAlZGEcYhm0AHI2ce8yOCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==