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1H-1,2,4-Triazole-5-sulfonic acid structure
1H-1,2,4-Triazole-5-sulfonic acid structure

1H-1,2,4-Triazole-5-sulfonic acid

Iupac Name:3-ethoxy-4-hydroxybenzaldehyde
CAS No.:121-32-4
Molecular Weight:166.1739
1. Names and Identifiers
1.1 Name
1H-1,2,4-Triazole-5-sulfonic acid
1.2 Synonyms

1,2,4-triazole-3-sulphonic acid 1H-1,2,4-Triazole-3-sulfonic acid

1.3 CAS No.
121-32-4
1.4 CID
8467
1.5 Molecular Formula
C46H78O5 (isomer)
1.6 Inchi
InChI=1S/C9H10O3/c1-2-12-9-5-7(6-10)3-4-8(9)11/h3-6,11H,2H2,1H3
1.7 InChkey
CBOQJANXLMLOSS-UHFFFAOYSA-N
1.8 Canonical Smiles
CCOC1=C(C=CC(=C1)C=O)O
1.9 Isomers Smiles
CCOC1=C(C=CC(=C1)C=O)O
2. 3D Conformer
3. Properties
3.1 Melting Point
76-79℃
3.2 Boiling Point
515.3°Cat760mmHg
3.3 Vapour
0.000884mmHg at 25°C
3.4 Refractive Index
1.434
3.5 Flash Point
289.9°C
4. Safety and Handling
4.1 Risk Statements
R22;R36/37/38
4.2 Safety Statements
S26;S36
4.3 PackingGroup
I; II; III
4.4 Transport
无资料?
5. 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

6. Computational chemical data
  • Molecular Weight:166.1739g/mol
  • Molecular Formula:C46H78O5
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:166.062994177
  • Monoisotopic Mass:166.062994177
  • Complexity:147
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:46.5
  • 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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