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T6690785 structure
T6690785 structure

T6690785

Iupac Name:2-methylquinolin-8-ol
CAS No.:826-81-3
Molecular Weight:159.18456
1. Names and Identifiers
1.1 Name
T6690785
1.2 Synonyms

{[1-(4-fluorophenyl)-2-methylpropyl]sulfamoyl}dimethylamine MCULE-8195104316 MOLPORT-009-182-557 Z355168570

1.3 CAS No.
826-81-3
1.4 CID
13224
1.5 Molecular Formula
C16H24N4O (isomer)
1.6 Inchi
InChI=1S/C10H9NO/c1-7-5-6-8-3-2-4-9(12)10(8)11-7/h2-6,12H,1H3
1.7 InChkey
NBYLBWHHTUWMER-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=NC2=C(C=CC=C2O)C=C1
1.9 Isomers Smiles
CC1=NC2=C(C=CC=C2O)C=C1
2. Properties
3.1 Melting point
70-74℃
3.1 Refractive index
1.596 (79 C)
3.1 Precise Quality
159.06800
3.1 PSA
33.12000
3.1 logP
2.24880
3. Safety and Handling
4.1 Risk Statements
R50/53
4.1 Safety Statements
S24/25;S60;S61
4.1 Packing Group
III
4.1 Hazard Class
9
4.1 RIDADR
UN 3077
4.1 WGK Germany
2
4.1 RTECS
VC7920000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H400 Very toxic to aquatic life

H410 Very toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

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:159.18456g/mol
  • Molecular Formula:C16H24N4O
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:159.068413911
  • Monoisotopic Mass:159.068413911
  • Complexity:160
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:33.1
  • 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
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