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T6834649 structure
T6834649 structure

T6834649

Iupac Name:6-bromoisoquinoline
CAS No.:34784-05-9
Molecular Weight:208.058
1. Names and Identifiers
1.1 Name
T6834649
1.2 Synonyms

MCULE-9318503664 methyl 2-[(2-methoxy-2-oxoethyl)({[4-(2-methylphenyl)-5-oxo-1-sulfanylidene-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]methyl})amino]acetate methyl 2-[(2-methoxy-2-oxoethyl)({[4-(2-methylphenyl)-5-oxo-1-sulfanylidene-1h,2h,4h,5h-[1,2,4]triazolo[4,3-a]quinazolin-2-yl]methyl})amino]acetate MOLPORT-009-361-447 Z1082763486

1.3 CAS No.
34784-05-9
1.4 CID
313681
1.5 Molecular Formula
C15H12N4O2S2 (isomer)
1.6 Inchi
InChI=1S/C9H6BrN/c10-9-2-1-8-6-11-4-3-7(8)5-9/h1-6H
1.7 InChkey
ZTEATMVVGQUULZ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=C(C=CN=C2)C=C1Br
1.9 Isomers Smiles
C1=CC2=C(C=CN=C2)C=C1Br
2. Properties
3.1 Melting point
44.0 to 48.0 deg-C
3.1 Refractive index
1.674
3.1 Precise Quality
206.96800
3.1 PSA
12.89000
3.1 logP
2.99730
3. Safety and Handling
4.1 Risk Statements
22-36-20/21/22
4.1 WGK Germany
1
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

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

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

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

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:208.058g/mol
  • Molecular Formula:C15H12N4O2S2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:206.96836
  • Monoisotopic Mass:206.96836
  • Complexity:138
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12.9
  • Heavy Atom Count:11
  • 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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