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Home> Hot Product Listed P   > Phenanthrene, 9-phenyl-
77883-43-3 structure

Phenanthrene, 9-phenyl-

Iupac Name:[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-(2,3-dihydro-1,4-benzodioxin-3-yl)methanone;methanesulfonic acid
CAS No.:77883-43-3
EINECS(EC#): 309-506-9
Molecular Weight:547.583
Molecular Formula:C13H19NO5S (isomer)
Names and Identifiers
Synonyms

9-phenyiphenanthrene 9-phenyl phenanthrene 9-phenylphenanthrene 9-phenyl-phenanthrene AB-131/42301449 AC1L3VU6 AC1Q1IJQ AKOS015905740 FT-0656947 I14-23197 JGGISUSKZFMBOJ-UHFFFAOYSA-N MCULE-4479460240 MOLPORT-002-798-941 S14-0945 ZINC2077597

Inchi
InChI=1S/C23H25N5O5.CH4O3S/c1-30-18-11-14-15(12-19(18)31-2)25-23(26-21(14)24)28-9-7-27(8-10-28)22(29)20-13-32-16-5-3-4-6-17(16)33-20;1-5(2,3)4/h3-6,11-12,20H,7-10,13H2,1-2H3,(H2,24,25,26);1H3,(H,2,3,4)
InChkey
VJECBOKJABCYMF-UHFFFAOYSA-N
Canonical Smiles
COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCN(CC3)C(=O)C4COC5=CC=CC=C5O4)N)OC.CS(=O)(=O)O
Properties
Density
0.906
Melting Point
275-277°C
Flash Point
419.4°C
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
26-36/37
Transport
PRI
Reach Info
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity \u2013 repeated exposure, Category 2

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

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H373 May cause damage to organs through prolonged or repeated exposure

H411 Toxic to aquatic life with long lasting effects

Precautionary statement(s)
Prevention

P260 Do not breathe dust/fume/gas/mist/vapours/spray.

P273 Avoid release to the environment.

Response

P314 Get medical advice/attention if you feel unwell.

P391 Collect spillage.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:547.583g/mol
  • Molecular Formula:C13H19NO5S
  • Compound Is Canonicalized:True
  • Exact Mass:547.174
  • Monoisotopic Mass:547.174
  • Complexity:770
  • Rotatable Bond Count:4
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:12
  • Topological Polar Surface Area:175A^2
  • Heavy Atom Count:38
  • 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:2
  • CACTVS Substructure Key Fingerprint: AAADceB7vABAAAAAAAAAAAAAAAAAAAAAAAA8eJECAAAAAACx9AAAHgQQCAAADBzhngaz9vdIFIKo AydydHKCiCkhIqAJmCF+7JiPbqbE+d+XPCru5hva6Cew0BMOIEABAgACQABAgAIEAASAAAAAAAAA AA==
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