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7-bromo-4-oxo-1,4-dihydroquinoline-3-carbonitrile structure
7-bromo-4-oxo-1,4-dihydroquinoline-3-carbonitrile structure

7-bromo-4-oxo-1,4-dihydroquinoline-3-carbonitrile

Iupac Name:(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-(tritylamino)pentanoic acid
CAS No.:132327-80-1
Molecular Weight:610.6977
1. Names and Identifiers
1.1 Name
7-bromo-4-oxo-1,4-dihydroquinoline-3-carbonitrile
1.2 Synonyms

3-Quinolinecarbonitrile, 7-bromo-1,4-dihydro-4-oxo- 3-Quinolinecarbonitrile, 7-broMo-4-hydroxy- 3-Quinolinecarbonitrile,7-bromo-1,4-dihydro-4-oxo- 3-Quinolinecarbonitrile,7-bromo-4-hydroxy- 4-Oxo-7-bromo-1,4-dihydroquinoline-3-carbonitrile 7-Brom-4-hydroxychinolin-3-carbonitril 7-Brom-4-oxo-1,4-dihydrochinolin-3-carbonitril 7-BROMO-3-CYANO-4-HYDROXYQUINOLINE 7-bromo-4-hydroxyquinoline-3-carbonitrile 7-BROMO-4-OXO-1H-QUINOLINE-3-CARBONITRILE A-2604 AKOS005142017 AS-35647 AX8266503 DTXSID00634142 FCH1380379 MCULE-8993285362 ZINC53994628

1.3 CAS No.
132327-80-1
1.4 CID
10919157
1.5 Molecular Formula
C8H13IN2 (isomer)
1.6 Inchi
InChI=1S/C39H34N2O5/c42-36(41-39(27-14-4-1-5-15-27,28-16-6-2-7-17-28)29-18-8-3-9-19-29)25-24-35(37(43)44)40-38(45)46-26-34-32-22-12-10-20-30(32)31-21-11-13-23-33(31)34/h1-23,34-35H,24-26H2,(H,40,45)(H,41,42)(H,43,44)/t35-/m0/s1
1.7 InChkey
WDGICUODAOGOMO-DHUJRADRSA-N
1.8 Canonical Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)CCC(C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
1.9 Isomers Smiles
C1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=CC=C3)NC(=O)CC[C@@H](C(=O)O)NC(=O)OCC4C5=CC=CC=C5C6=CC=CC=C46
2. Properties
3.1 Melting point
165-172℃
3.1 Refractive index
1.636
3.1 Vapour pressure
1.29E-32mmHg at 25°C
3.1 Precise Quality
610.24700
3.1 PSA
104.73000
3.1 logP
7.64860
3. Safety and Handling
4.1 Symbol
GHS07
4.1 Signal Word
Warning
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
S22;S24/25
4.1 Hazard Declaration
H317-H413
4.1 RIDADR
NONH for all modes of transport
4.1 Caution Statement
P280
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin sensitization, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H317 May cause an allergic skin reaction

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P261 Avoid breathing dust/fume/gas/mist/vapours/spray.

P272 Contaminated work clothing should not be allowed out of the workplace.

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

P273 Avoid release to the environment.

Response

P302+P352 IF ON SKIN: Wash with plenty of water/...

P333+P313 If skin irritation or rash occurs: Get medical advice/attention.

P321 Specific treatment (see ... on this label).

P362+P364 Take off contaminated clothing and wash it before reuse.

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:610.6977g/mol
  • Molecular Formula:C8H13IN2
  • Compound Is Canonicalized:True
  • XLogP3-AA:7
  • Exact Mass:610.24677219
  • Monoisotopic Mass:610.24677219
  • Complexity:946
  • Rotatable Bond Count:12
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:105
  • Heavy Atom Count:46
  • Defined Atom Stereocenter Count:1
  • 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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