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3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)acrylamide structure
3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)acrylamide structure

3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)acrylamide

Iupac Name:4-methyl-6-(1-methylbenzimidazol-2-yl)-2-propyl-1H-benzimidazole
CAS No.: 152628-02-9
Molecular Weight:304.39
Modify Date.: 2022-02-11 10:00
1. Names and Identifiers
1.1 Name
3-(4-bromophenyl)-N-(1,3,4-thiadiazol-2-yl)acrylamide
1.2 CAS No.
152628-02-9
1.3 CID
9796488
1.4 Molecular Formula
C28H31NO3S (isomer)
1.5 Inchi
InChI=1S/C19H20N4/c1-4-7-17-20-15-11-13(10-12(2)18(15)22-17)19-21-14-8-5-6-9-16(14)23(19)3/h5-6,8-11H,4,7H2,1-3H3,(H,20,22)
1.6 InChkey
ILXRSCZVHSZGCS-UHFFFAOYSA-N
1.7 Canonical Smiles
CCCC1=NC2=C(N1)C=C(C=C2C)C3=NC4=CC=CC=C4N3C
1.8 Isomers Smiles
CCCC1=NC2=C(N1)C=C(C=C2C)C3=NC4=CC=CC=C4N3C
2. Properties
3.1 Density
1.2±0.1 g/cm3 (Predicted)
3.1 Melting point
131-142°C
3.1 Boiling point
538.7±45.0 C at 760 mmHg (Predicted)
3.1 Refractive index
1.673
3.1 Vapour pressure
0mmHg at 25°C
3.1 Precise Quality
304.16900
3.1 PSA
46.50000
3.1 logP
4.37750
3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

No signal word.

Hazard statement(s)

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

4. Computational chemical data
  • Molecular Weight: 304.39g/mol
  • Molecular Formula: C28H31NO3S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 4.2
  • Exact Mass: 304.16879665
  • Monoisotopic Mass: 304.16879665
  • Complexity: 414
  • Rotatable Bond Count: 3
  • Hydrogen Bond Donor Count: 1
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 46.5
  • Heavy Atom Count: 23
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB7gAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB/gAAHAAQAAAADAiBHwQz0LfNkACgAyZiZACCgC2hEqAJ2SA4dJiIaKLAmZGUIAhokALIyCcQgEAOCAACQAACACAQAASAAAQAQAAAAAAAAA==
6. Realated Product Infomation