(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

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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

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5. Computational chemical data

Molecular Weight：0g/mol
Molecular Formula：C_₂₁H_₂₅F_₆N_₃O_₂
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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