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3-Bromo-2-nitrothieno[3,2-c]pyridine structure
3-Bromo-2-nitrothieno[3,2-c]pyridine structure

3-Bromo-2-nitrothieno[3,2-c]pyridine

Iupac Name:1-(4-methylphenyl)ethanol
CAS No.:536-50-5
Molecular Weight:136.19098
Modify Date.:2022-04-21
1. Names and Identifiers
1.1 Name
3-Bromo-2-nitrothieno[3,2-c]pyridine
1.2 Synonyms

3-Bromo-2-nitrothieno[3,2-c]pyridine # CTK8I0194 DTXSID60347428 Thieno[3,2-c]pyridine, 3-bromo-2-nitro-

1.3 CAS No.
536-50-5
1.4 CID
10817
1.5 Molecular Formula
C7H4ClNS (isomer)
1.6 Inchi
InChI=1S/C9H12O/c1-7-3-5-9(6-4-7)8(2)10/h3-6,8,10H,1-2H3
1.7 InChkey
JESIHYIJKKUWIS-UHFFFAOYSA-N
1.8 Canonical Smiles
CC1=CC=C(C=C1)C(C)O
1.9 Isomers Smiles
CC1=CC=C(C=C1)C(C)O
2. Properties
3.1 Melting point
81 - 82
3.1 Boiling point
-4.5 deg C @ 760 mm Hg
3.1 Refractive index
1.521-1.523
3.1 Precise Quality
136.08900
3.1 PSA
20.23000
3.1 logP
2.04830
3. Safety and Handling
4.1 Risk Statements
S23-S24/25
4.1 Safety Statements
S23;S24/25
4.1 RIDADR
NONH for all modes of transport
4.1 WGK Germany
2
4.1 RTECS
DO4565000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

none

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:136.19098g/mol
  • Molecular Formula:C7H4ClNS
  • Compound Is Canonicalized:True
  • XLogP3-AA:1.8
  • Exact Mass:136.088815002
  • Monoisotopic Mass:136.088815002
  • Complexity:92.9
  • Rotatable Bond Count:1
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:20.2
  • Heavy Atom Count:10
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:1
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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