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C.I. Acid Black 64(8CI,9CI) structure
C.I. Acid Black 64(8CI,9CI) structure

C.I. Acid Black 64(8CI,9CI)

Iupac Name:6-bromo-4-chloroquinoline
CAS No.:65340-70-7
Molecular Weight:242.4997
1. Names and Identifiers
1.1 Name
C.I. Acid Black 64(8CI,9CI)
1.2 Synonyms

Black RB C.I.Acid Black 64

1.3 CAS No.
65340-70-7
1.4 CID
5139537
1.5 EINECS(EC#)
216-792-8
1.6 Molecular Formula
C22H44 (isomer)
1.7 Inchi
InChI=1S/C9H5BrClN/c10-6-1-2-9-7(5-6)8(11)3-4-12-9/h1-5H
1.8 InChkey
KJILYZMXTLCPDQ-UHFFFAOYSA-N
1.9 Canonical Smiles
C1=CC2=NC=CC(=C2C=C1Br)Cl
1.10 Isomers Smiles
C1=CC2=NC=CC(=C2C=C1Br)Cl
2. 3D Conformer
3. Properties
3.1 Density
1.347
3.2 Melting Point
111.0 to 115.0 deg-C
3.3 Boiling Point
181.6 °C at 760 mmHg
3.4 Refractive Index
1.68
3.5 Flash Point
131.779°C
4. Safety and Handling
4.1 Risk Statements
25-20/22
4.2 HazardClass
IRRITANT
5. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s) no data available
Signal word

no data available

Hazard statement(s)

no data available

Precautionary statement(s)
Prevention

no data available

Response

no data available

Storage

no data available

Disposal

no data available

2.3 Other hazards which do not result in classification

no data available

6. Computational chemical data
  • Molecular Weight:242.4997g/mol
  • Molecular Formula:C22H44
  • Exact Mass:240.929389
  • Monoisotopic Mass:240.929389
  • Complexity:165
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:12.9
  • 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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