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N,N'-bis(4-isopropylphenyl)benzidine structure
N,N'-bis(4-isopropylphenyl)benzidine structure

N,N'-bis(4-isopropylphenyl)benzidine

Iupac Name:2-[4-(dicyanomethylidene)cyclohexa-2,5-dien-1-ylidene]propanedinitrile
CAS No.: 1518-16-7
Molecular Weight:204.19
Modify Date.: 2022-02-11 09:14
1. Names and Identifiers
1.1 Name
N,N'-bis(4-isopropylphenyl)benzidine
1.2 Synonyms

N,N'-bis(4-isopropylphenyl)benzidine

1.3 CAS No.
1518-16-7
1.4 CID
73697
1.5 Molecular Formula
C36H32O3 (isomer)
1.6 Inchi
InChI=1S/C12H4N4/c13-5-11(6-14)9-1-2-10(4-3-9)12(7-15)8-16/h1-4H
1.7 InChkey
PCCVSPMFGIFTHU-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N
1.9 Isomers Smiles
C1=CC(=C(C#N)C#N)C=CC1=C(C#N)C#N
2. Properties
3.1 Density
1.27±0.1 g/cm3(Predicted)
3.1 Melting point
287-289 °C (dec.)(lit.)
3.1 Boiling point
366.6±42.0 °C at 760 mmHg (Predicted)
3.1 Refractive index
1.5000 (estimate)
3.1 Flash Point
176.5±11.5 °C (Predicted)
3.1 Precise Quality
204.04400
3.1 PSA
95.16000
3.1 logP
0.08232
3. Safety and Handling
4.1 Risk Statements
22-20/21/22-23/24/25
4.1 Safety Statements
22-24/25-36/37-26-36-45
4.1 Packing Group
II
4.1 Hazard Class
6.1
4.1 RIDADR
3276
4.1 WGK Germany
3
4.1 RTECS
GU4850000
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 3

Acute toxicity - Dermal, Category 3

Acute toxicity - Inhalation, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Danger

Hazard statement(s)

H301+H311+H331 Toxic if swallowed, in contact with skin or if inhaled

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

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

P280 Wear protective gloves/protective clothing/eye protection/face protection.

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

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

Response

P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026

P321 Specific treatment (see ... on this label).

P330 Rinse mouth.

P302+P352 IF ON SKIN: Wash with plenty of water/...

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

P361+P364 Take off immediately all contaminated clothing and wash it before reuse.

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

P311 Call a POISON CENTER/doctor/\u2026

Storage

P405 Store locked up.

P403+P233 Store in a well-ventilated place. Keep container tightly closed.

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight: 204.19g/mol
  • Molecular Formula: C36H32O3
  • Compound Is Canonicalized: True
  • XLogP3-AA: 1
  • Exact Mass: 204.043596145
  • Monoisotopic Mass: 204.043596145
  • Complexity: 535
  • Rotatable Bond Count: 0
  • Hydrogen Bond Donor Count: 0
  • Hydrogen Bond Acceptor Count: 4
  • Topological Polar Surface Area: 95.2
  • Heavy Atom Count: 16
  • 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
  • CACTVS Substructure Key Fingerprint: AAADcYBzgAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAHAAAAAAADACBAAAAAAAAAACQBiBCAAAgAAAgAAAICAAAAAgIgAAAAAAAAAAAAAAIgAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
7. Realated Product Infomation