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Benzoic acid, 4-[6-methyl-3-(4-nitrophenyl)-1H-indazol-1-yl]- structure
Benzoic acid, 4-[6-methyl-3-(4-nitrophenyl)-1H-indazol-1-yl]- structure

Benzoic acid, 4-[6-methyl-3-(4-nitrophenyl)-1H-indazol-1-yl]-

Iupac Name:2-hydroxybutanedioic acid
CAS No.:6915-15-7
Molecular Weight:134.08744
1. Names and Identifiers
1.1 Name
Benzoic acid, 4-[6-methyl-3-(4-nitrophenyl)-1H-indazol-1-yl]-
1.2 CAS No.
6915-15-7
1.3 CID
525
1.4 Molecular Formula
C18H18CLN5 (isomer)
1.5 Inchi
InChI=1S/C4H6O5/c5-2(4(8)9)1-3(6)7/h2,5H,1H2,(H,6,7)(H,8,9)
1.6 InChkey
BJEPYKJPYRNKOW-UHFFFAOYSA-N
1.7 Canonical Smiles
C(C(C(=O)O)O)C(=O)O
1.8 Isomers Smiles
C(C(C(=O)O)O)C(=O)O
2. Properties
2.1 Melting Point
130-132℃
2.2 Vapour
3.28e-08 mmHg
2.3 Refractive Index
1.3920 (estimate)
3. Safety and Handling
3.1 Risk Statements
R22;R34;R42/43
3.2 Safety Statements
S26;S37/39
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:134.08744g/mol
  • Molecular Formula:C18H18CLN5
  • XLogP3-AA:_1.3
  • Exact Mass:134.021523
  • Monoisotopic Mass:134.021523
  • Complexity:129
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:94.8
  • Heavy Atom Count:9
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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