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Z442748826 structure
Z442748826 structure

Z442748826

Iupac Name:3,7-dichloroquinoline-8-carboxylic acid
CAS No.:84087-01-4
Molecular Weight:242.05800
1. Names and Identifiers
1.1 Name
Z442748826
1.2 Synonyms

MCULE-4650635158 MOLPORT-019-658-345 n-{2-[methyl(phenyl)amino]ethyl}-1h-pyrazole-3-carboxamide ZINC49615479

1.3 CAS No.
84087-01-4
1.4 CID
91739
1.5 Molecular Formula
C17H18ClN5OS (isomer)
1.6 Inchi
InChI=1S/C10H5Cl2NO2/c11-6-3-5-1-2-7(12)8(10(14)15)9(5)13-4-6/h1-4H,(H,14,15)
1.7 InChkey
FFSSWMQPCJRCRV-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl
1.9 Isomers Smiles
C1=CC(=C(C2=NC=C(C=C21)Cl)C(=O)O)Cl
2. Properties
3.1 Melting point
274ºC
3.1 Refractive index
1.685
3.1 Vapour pressure
2.27E-07mmHg at 25°C
3.1 Precise Quality
240.97000
3.1 PSA
50.19000
3.1 logP
3.23980
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R43
4.1 Safety Statements
S2; S24; S37
4.1 Packing Group
III
4.1 Hazard Class
3.2
4.1 Hazard Declaration
H317
4.1 RIDADR
1993
4.1 Caution Statement
P280
4.1 WGK Germany
2
4.1 RTECS
VB1984000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

Precautionary statement(s)
Prevention

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.

Response

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.

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:242.05800g/mol
  • Molecular Formula:C17H18ClN5OS
  • Compound Is Canonicalized:True
  • XLogP3-AA:3
  • Exact Mass:240.9697338
  • Monoisotopic Mass:240.9697338
  • Complexity:262
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.2
  • Heavy Atom Count:15
  • 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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