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T6875992 structure
T6875992 structure

T6875992

Iupac Name:8-hydroxyquinoline-2-carbaldehyde
CAS No.:14510-06-6
Molecular Weight:173.171
1. Names and Identifiers
1.1 Name
T6875992
1.2 Synonyms

MCULE-4066046214 MOLPORT-009-462-252 n,1,3,6-tetramethyl-n-(naphthalen-2-yl)-1h-pyrazolo[3,4-b]pyridine-4-carboxamide Z240357638 ZINC55416018

1.3 CAS No.
14510-06-6
1.4 CID
599342
1.5 Molecular Formula
C17H28N6O3 (isomer)
1.6 Inchi
InChI=1S/C10H7NO2/c12-6-8-5-4-7-2-1-3-9(13)10(7)11-8/h1-6,13H
1.7 InChkey
SLBPIHCMXPQAIQ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=C(C(=C1)O)N=C(C=C2)C=O
1.9 Isomers Smiles
C1=CC2=C(C(=C1)O)N=C(C=C2)C=O
2. Properties
3.1 Melting point
97-100 oC
3.1 Refractive index
1.733
3.1 Vapour pressure
1.03E-06mmHg at 25°C
3.1 Precise Quality
173.04800
3.1 PSA
50.19000
3.1 logP
1.75290
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26-36-37/39
4.1 WGK Germany
3
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 – 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/…if 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:173.171g/mol
  • Molecular Formula:C17H28N6O3
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.6
  • Exact Mass:173.047678466
  • Monoisotopic Mass:173.047678466
  • Complexity:195
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:50.2
  • Heavy Atom Count:13
  • 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
6. Recommended Suppliers
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