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Benzo[k]fluoranthene-2,3-diol,10-fluoro-2,3-dihydro- structure
Benzo[k]fluoranthene-2,3-diol,10-fluoro-2,3-dihydro- structure

Benzo[k]fluoranthene-2,3-diol,10-fluoro-2,3-dihydro-

Iupac Name:2-amino-3-(5-hydroxy-1H-indol-3-yl)propanoic acid
CAS No.:56-69-9
Molecular Weight:220.22458
1. Names and Identifiers
1.1 Name
Benzo[k]fluoranthene-2,3-diol,10-fluoro-2,3-dihydro-
1.2 Synonyms

10-Fluoro-2,3-dihydrobenzo[k]fluoranthene-2,3-diol 116208-71-0 9-fluoro-1,5-dihydrobenzo(k)fluoranthene-1,5-diol 9-fluoro-4,5-dihydrobenzo[k]fluoranthene-4,5-diol AC1L4OLC AC1Q4OP5 ACMC-20DEOL benzo(k)fluoranthene-4,5-diol, 9-fluoro-4,5-dihydro- Benzo[k]fluoranthene-2,3-diol,10-fluoro-2,3-dihydro- Benzo[k]fluoranthene-4,5-diol,9-fluoro-4,5-dihydro- (9CI) CTK4A9677 DTXSID40921967 PL042484

1.3 CAS No.
56-69-9
1.4 CID
144
1.5 Molecular Formula
C29H27BRN4O2 (isomer)
1.6 Inchi
InChI=1S/C11H12N2O3/c12-9(11(15)16)3-6-5-13-10-2-1-7(14)4-8(6)10/h1-2,4-5,9,13-14H,3,12H2,(H,15,16)
1.7 InChkey
LDCYZAJDBXYCGN-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
1.9 Isomers Smiles
C1=CC2=C(C=C1O)C(=CN2)CC(C(=O)O)N
2. Properties
2.1 Melting Point
298-300℃
2.2 Vapour
1.15E-11mmHg at 25°C
2.3 Refractive Index
1.737
2.4 Flash Point
173.7°C
3. Safety and Handling
3.1 Risk Statements
25-65-36/37/38-20/21/22-20/21
3.2 Safety Statements
S24/25
3.3 PackingGroup
III
3.4 Transport
2811
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H332 Harmful if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

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

P271 Use only outdoors or in a well-ventilated area.

Response

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

P330 Rinse mouth.

P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.

P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.

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:220.22458g/mol
  • Molecular Formula:C29H27BRN4O2
  • XLogP3-AA:_1.2
  • Exact Mass:220.084792
  • Monoisotopic Mass:220.084792
  • Complexity:272
  • Rotatable Bond Count:3
  • Hydrogen Bond Donor Count:4
  • Hydrogen Bond Acceptor Count:4
  • Topological Polar Surface Area:99.3
  • Heavy Atom Count:16
  • 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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