4,4'-Bis[di(3,5-xylyl)amino]-4''-phenyltriphenylamine

• Catalog Number: ACM249609492-1
• Product Name: 4,4'-Bis[di(3,5-xylyl)amino]-4''-phenyltriphenylamine
• CAS: 249609-49-2
• Category: Heterocyclic Organic Compound
• Synonyms: N-(4-Biphenylyl)-N,N-bis[4-[di(3,5-xylyl)amino]phenyl]amine
• IUPAC Name: 4-N,4-N-bis(3,5-dimethylphenyl)-1-N-[4-(N-(3,5-dimethylphenyl)-3,5-dimethylanilino)phenyl]-1-N-(4-phenylphenyl)benzene-1,4-diamine
• Molecular Weight: 768.06
• Molecular Formula: C56H53N3
• Canonical SMILES: CC1=CC(=CC(=C1)N(C2=CC=C(C=C2)N(C3=CC=C(C=C3)C4=CC=CC=C4)C5=CC=C(C=C5)N(C6=CC(=CC(=C6)C)C)C7=CC(=CC(=C7)C)C)C8=CC(=CC(=C8)C)C)C
• InChI: InChI=1S/C56H53N3/c1-38-26-39(2)31-53(30-38)58(54-32-40(3)27-41(4)33-54)51-22-18-49(19-23-51)57(48-16-14-47(15-17-48)46-12-10-9-11-13-46)50-20-24-52(25-21-50)59(55-34-42(5)28-43(6)35-55)56-36-44(7)29-45(8)37-56/h9-37H,1-8H3
• InChI Key: XPHQVAAGYDLYOC-UHFFFAOYSA-N
• Boiling Point: 267 °C
• Melting Point: 267 °C
• Appearance: Light yellow toyellow to green powder to crystal
• Storage: Store under inert gas
• Complexity: 1070
• Condition To Avoid: Moisture Sensitive
• Covalently-Bonded Unit Count: 1
• Exact Mass: 767.423949g/mol
• Formal Charge: 0
• Hazard Statements: H301 + H311 + H331 : Toxic if swallowed, in contact with skin or if inhaled.H315 : Causes skin irritation.H319 : Causes serious eye irritation.
• H-Bond Acceptor: 3
• H-Bond Donor: 0
• Heavy Atom Count: 59
• MDL Number: MFCD03844780
• Monoisotopic Mass: 767.423949g/mol
• Precautionary Statements: P501 : Dispose of contents/ container to an approved waste disposal plant.P261 : Avoid breathing dust/ fume/ gas/ mist/ vapors/ spray.P270 : Do not eat, drink or smoke when using this product.P271 : Use only outdoors or in a well-ventilated area.P264 : Wash skin thoroughly after handling.P280 : Wear protective gloves/ protective clothing/ eye protection/ face protection.P337 + P313 : If eye irritation persists: Get medical advice/ attention.P305 + P351 + P338 : IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.P332 + P313 : If skin irritation occurs: Get medical advice/ attention.P362 : Take off contaminated clothing and wash before reuse.P301 + P310 + P330 : IF SWALLOWED: Immediately call a POISON CENTER/doctor. Rinse mouth.P302 + P352 + P312 : IF ON SKIN: Wash with plenty of water.Call a POISON CENTER/doctor if you feel unwell.P304 + P340 + P311 : IF INHALED: Remove person to fresh air and keep comfortable for breathing. Call a POISON CENTER/doctor.P403 + P233 : Store in a well-ventilated place. Keep container tightly closed.P405 : Store locked up.
• Rotatable Bond Count: 10
• Signal Word: Danger
• XLogP3: 16.2