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(E)-4-[4-(ISOBUTYRYLAMINO)ANILINO]-4-OXO-2-BUTENOIC ACID structure
(E)-4-[4-(ISOBUTYRYLAMINO)ANILINO]-4-OXO-2-BUTENOIC ACID structure

(E)-4-[4-(ISOBUTYRYLAMINO)ANILINO]-4-OXO-2-BUTENOIC ACID

Iupac Name:2-(11H-benzo[a]fluoren-11-yl)acetic acid
CAS No.:8013-01-2
Molecular Weight:0
1. Names and Identifiers
1.1 Name
(E)-4-[4-(ISOBUTYRYLAMINO)ANILINO]-4-OXO-2-BUTENOIC ACID
1.2 Synonyms

2-Butenoic acid, 4-[[4-[(2-methyl-1-oxopropyl)amino]phenyl]amino]-4-oxo-

1.3 CAS No.
8013-01-2
1.4 CID
24973165
1.5 Molecular Formula
C21H25F6N3O2 (isomer)
1.6 Inchi
InChI=1S/C19H14O2/c20-18(21)11-17-15-8-4-3-7-14(15)16-10-9-12-5-1-2-6-13(12)19(16)17/h1-10,17H,11H2,(H,20,21)
1.7 InChkey
GQNBDGXKDJSVGQ-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC=C2C(=C1)C=CC3=C2C(C4=CC=CC=C34)CC(=O)O
1.9 Isomers Smiles
C1=CC=C2C(=C1)C=CC3=C2C(C4=CC=CC=C34)CC(=O)O
2. Properties
2.1 Refractive index
1.606
2.1 Flash Point
308.2±25.9 °C
2.1 Precise Quality
318.025543
2.1 PSA
0.00000
2.1 logP
0.00000
3. Safety and Handling
3.1 Risk Statements
R36/37/38
3.1 Safety Statements
S26;S36
3.1 RIDADR
NONH for all modes of transport
3.1 WGK Germany
3
3.1 RTECS
ZF6610000
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:0g/mol
  • Molecular Formula:C21H25F6N3O2
  • Compound Is Canonicalized:True
  • XLogP3-AA:4.1
  • Exact Mass:274.099379685
  • Monoisotopic Mass:274.099379685
  • Complexity:404
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:2
  • Topological Polar Surface Area:37.3
  • Heavy Atom Count:21
  • 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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