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BG01530527 structure
BG01530527 structure

BG01530527

Iupac Name:pyranthrene-8,16-dione
CAS No.: 128-70-1
Molecular Weight:406.43
Modify Date.: 2022-04-03 04:24
1. Names and Identifiers
1.1 Name
BG01530527
1.2 Synonyms

3-(3-hydroxyphenyl)-5-hydroxybenzoic acid 3',5-dihydroxy-[1,1'-biphenyl]-3-carboxylic acid 3',5-dihydroxy[1,1'-biphenyl]-3-carboxylic acid AK488550 AKOS027431165 DTXSID50688695 K-1965 mfcd18086706

1.3 CAS No.
128-70-1
1.4 CID
31414
1.5 Molecular Formula
C16H15N3O4S (isomer)
1.6 Inchi
InChI=1S/C30H14O2/c31-29-19-7-3-1-5-17(19)23-13-15-9-12-22-28-24(18-6-2-4-8-20(18)30(22)32)14-16-10-11-21(29)27(23)25(16)26(15)28/h1-14H
1.7 InChkey
LLBIOIRWAYBCKK-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C3=CC4=C5C6=C(C=CC(=C36)C2=O)C=C7C5=C(C=C4)C(=O)C8=CC=CC=C87
1.9 Isomers Smiles
C1=CC=C2C(=C1)C3=CC4=C5C6=C(C=CC(=C36)C2=O)C=C7C5=C(C=C4)C(=O)C8=CC=CC=C87
2. Properties
3.1 Melting point
85
3.1 Refractive index
1.909
3.1 Vapour pressure
1.2E-19mmHg at 25°C
3.1 Precise Quality
406.09900
3.1 PSA
34.14000
3.1 logP
7.00680
3. Safety and Handling
4.1 Risk Statements
S22-S24/25
4.1 Safety Statements
22-24/25
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

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

2.2 GHS label elements, including precautionary statements

Pictogram(s) No symbol.
Signal word

No signal word.

Hazard statement(s)

H413 May cause long lasting harmful effects to aquatic life

Precautionary statement(s)
Prevention

P273 Avoid release to the environment.

Response

none

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: 406.43g/mol
  • Molecular Formula: C16H15N3O4S
  • Compound Is Canonicalized: True
  • XLogP3-AA: 7.3
  • Exact Mass: 406.099379685
  • Monoisotopic Mass: 406.099379685
  • Complexity: 763
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 2
  • Topological Polar Surface Area: 34.1
  • Heavy Atom Count: 32
  • 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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8,16-Pyranthrenedione
  • Purity:99%Packing: 200kg/bag FOB
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  • Time: 2018/11/21
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