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Home> Encyclopedia >   /  Pharmaceutical Intermediates  /  Agrochemicals  /  Plant Growth Regulator  /  Organic Intermediate  /  Organic Intermediates
Paravallaric acid structure
Paravallaric acid structure

Paravallaric acid

Iupac Name:2-(1H-indol-3-yl)acetic acid
CAS No.:87-51-4
Molecular Weight:175.187
1. Names and Identifiers
1.1 Name
Paravallaric acid
1.2 CAS No.
87-51-4
1.3 CID
802
1.4 Molecular Formula
C18H37NO2 (isomer)
1.5 Inchi
InChI=1S/C10H9NO2/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9/h1-4,6,11H,5H2,(H,12,13)
1.6 InChkey
SEOVTRFCIGRIMH-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C2C(=C1)C(=CN2)CC(=O)O
1.8 Isomers Smiles
C1=CC=C2C(=C1)C(=CN2)CC(=O)O
2. Properties
3.1 Density
1.231
3.1 Melting point
165-169℃
3.1 Boiling point
224.4°Cat760mmHg
3.1 Refractive index
1.568
3.1 Vapour pressure
6.52E-06mmHg at 25°C
3.1 Precise Quality
175.06300
3.1 PSA
53.09000
3.1 logP
1.79500
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S24/25
4.1 Packing Group
II
4.1 RIDADR
25kgs
4.1 WGK Germany
3
4.1 RTECS
NL3150000
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) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

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:175.187g/mol
  • Molecular Formula:C18H37NO2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:175.063328530
  • Monoisotopic Mass:175.063328530
  • Complexity:205
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:53.1
  • Heavy Atom Count:13
  • 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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