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Home> Hot Product Listed S   > SCHEMBL13125884
1670-82-2 structure

SCHEMBL13125884

Iupac Name:1H-indole-6-carboxylic acid
CAS No.:1670-82-2
Molecular Weight:161.16
Molecular Formula:C9H8BRN3S (isomer)
Names and Identifiers
Synonyms

n-(5-(2-bromopropanoyl)thiazol-2-yl)pivalamide

Inchi
InChI=1S/C9H7NO2/c11-9(12)7-2-1-6-3-4-10-8(6)5-7/h1-5,10H,(H,11,12)
InChkey
GHTDODSYDCPOCW-UHFFFAOYSA-N
Canonical Smiles
C1=CC(=CC2=C1C=CN2)C(=O)O
Properties
Melting Point
248-254℃
Vapour
8.6E-08mmHg at 25°C
Safety and Handling
Risk Statements
R20/21/22;R36/37/38
Safety Statements
S24/25;S26;S37/39
Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 1670-82-2 EC: SCHEMBL13125884 ·ECHA C&L Inventory for CAS: CAS: 1670-82-2 EC: SCHEMBL13125884
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

Computational chemical data
  • Molecular Weight:161.16g/mol
  • Molecular Formula:C9H8BRN3S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.1
  • Exact Mass:161.048
  • Monoisotopic Mass:161.048
  • Complexity:193
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:53.1A^2
  • 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: AAADcYByMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQCAAADAjBngQ8yPLJkgCo AzT3TACCgCA1AiAI2aE4bNgIJvLAlZGEcQhk0AHI2Ye8yPCOQAAAQAACAACAAACAAAQAAAAAAAAA AA==
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  • Fax:+86-0592-5567629
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