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1H-1,2,4-Triazole-5-acetic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)- structure
1H-1,2,4-Triazole-5-acetic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)- structure

1H-1,2,4-Triazole-5-acetic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-

Iupac Name:5,6,7-trihydroxy-2-phenylchromen-4-one
CAS No.:491-67-8
Molecular Weight:270.23700
1. Names and Identifiers
1.1 Name
1H-1,2,4-Triazole-5-acetic acid, 3-(1,1-dimethylethyl)-1-(phenylmethyl)-
1.2 CAS No.
491-67-8
1.3 CID
5281605
1.4 Molecular Formula
C13H22N2O6 (isomer)
1.5 Inchi
InChI=1S/C15H10O5/c16-9-6-11(8-4-2-1-3-5-8)20-12-7-10(17)14(18)15(19)13(9)12/h1-7,17-19H
1.6 InChkey
FXNFHKRTJBSTCS-UHFFFAOYSA-N
1.7 Canonical Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
1.8 Isomers Smiles
C1=CC=C(C=C1)C2=CC(=O)C3=C(O2)C=C(C(=C3O)O)O
2. Properties
3.1 Density
1.20±0.1 g/cm3(Predicted)
3.1 Melting point
256-271°C(lit.)
3.1 Boiling point
713.0±45.0 °C(Predicted)
3.1 Refractive index
1.5000 (estimate)
3.1 Vapour pressure
8.55E-18mmHg at 25°C
3.1 Precise Quality
270.05300
3.1 PSA
90.90000
3.1 logP
2.57680
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S26-S36
4.1 Hazard Declaration
H315-H319-H335
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P261-P305 + P351 + P338
4.1 WGK Germany
3
4.1 RTECS
DJ3100898
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

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

P264 Wash ... thoroughly after handling.

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

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P271 Use only outdoors or in a well-ventilated area.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P321 Specific treatment (see ... on this label).

P332+P313 If skin irritation occurs: Get medical advice/attention.

P362+P364 Take off contaminated clothing and wash it before reuse.

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.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

Storage

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

P405 Store locked up.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:270.23700g/mol
  • Molecular Formula:C13H22N2O6
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:270.05282342
  • Monoisotopic Mass:270.05282342
  • Complexity:413
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:87
  • Heavy Atom Count:20
  • 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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