2-Benzylphenyl isocyanate

• CAS: 146446-96-0
• Catalog Number: ACM146446960
• Category: Main Products
• Molecular Weight: 209.24
• Molecular Formula: C₆H₅CH₂C₆H₄NCO
• Synonyms: 2-Benzylphenyl isocyanate, 146446-96-0, ACMC-20ao3i, AC1NLV6W, AC1Q6BNP, 2-Benzylphenyl isocyanate, 2-Isocyanatodiphenylmethane, 1-benzyl-2-isocyanatobenzene, 530824_ALDRICH, CTK4C4968, AKOS009158518, AG-D-90819, Benzene,1-isocyanato-2-(phenylmethyl)-, KB-168624, 2 inverted exclamation marka-Benzylphenyl isocyanate, 2 inverted exclamation marka-Isocyanatodiphenylmethane, 1-Benzyl-2-isocyanato-benzene;2-Benzylphenyl isocyanate
• IUPAC Name: 1-benzyl-2-isocyanatobenzene
• Canonical SMILES: C1=CC=C(C=C1)CC2=CC=CC=C2N=C=O
• InChI Key: GLYMYAJKKMZFQT-UHFFFAOYSA-N
• Boiling Point: 309ºC(lit.)
• Flash Point: 230 °F
• Density: 1.11 g/mL at 25ºC(lit.)
• Appearance: yellow liquid
• Exact Mass: 209.08400
• Hazard Statements: Xn: Harmful
• H-Bond Acceptor: 2
• H-Bond Donor: 0
• Safety Description: S26

Case Study

Phenyl Isocyanate Precursors for 3-Amino-N-Phenyl-1H-Indazole-1-Carboxamides

Raffa, Demetrio, et al. European journal of medicinal chemistry, 2009, 44(1), 165-178.

A series of novel 3-amino-N-phenyl-1H-indazole-1-carboxamides 10 were prepared from phenyl isocyanate precursors 8 (including 2-benzylphenyl isocyanate 8t) and 3-aminoindazole 9. Test results showed that 3-amino-1H-indazole-1-carboxamides 10 possessed interesting antiproliferative activity.
Synthesis of 3-amino-N-phenyl-1H-indazole-1-carboxamides 10
· A solution containing 14 mmol of substituted phenyl isocyanate 8 and 14 mmol of 3-aminoindazole 9 in 10 ml of THF was stirred at room temperature for 24 hours. Once the reaction was complete, the solvent was evaporated under reduced pressure, and the resulting solid was washed with ethanol before being purified through crystallization from an appropriate solvent.
· In the case of 3-Amino-N-(2-benzylphenyl)-1H-indazole-1-carboxamide 10t, 2-benzylphenyl isocyanate 8t was reacted with 3-aminoindazole 9 using the same procedure, yielding compound 10t. The resulting solid was crystallized from ethanol, achieving a yield of 61%.

Custom Q&A

What is the molecular formula of 2-Benzylphenyl isocyanate?

The molecular formula is C14H11NO.

What are the synonyms of 2-Benzylphenyl isocyanate?

The synonyms are 2-Benzylphenyl isocyanate, 146446-96-0, 1-benzyl-2-isocyanatobenzene, 2-benzylphenylisocyanate, Benzene, 1-isocyanato-2-(phenylmethyl)-, 2-benzylphenyl-isocyanate, SCHEMBL510928, 2-Benzylphenyl isocyanate, 97%, DTXSID30407306, MFCD02683468, AKOS009158518, 2-BENZYLPHENYL ISOCYANATE 97, EN300-271005, and J-008223.

What is the IUPAC name of 2-Benzylphenyl isocyanate?

The IUPAC name is 1-benzyl-2-isocyanatobenzene.

What is the InChI of 2-Benzylphenyl isocyanate?

The InChI is InChI=1S/C14H11NO/c16-11-15-14-9-5-4-8-13(14)10-12-6-2-1-3-7-12/h1-9H,10H2.

What is the InChIKey of 2-Benzylphenyl isocyanate?

The InChIKey is GLYMYAJKKMZFQT-UHFFFAOYSA-N.

What is the canonical SMILES of 2-Benzylphenyl isocyanate?

The canonical SMILES is C1=CC=C(C=C1)CC2=CC=CC=C2N=C=O.

What is the CAS number of 2-Benzylphenyl isocyanate?

The CAS number is 146446-96-0.

What is the molecular weight of 2-Benzylphenyl isocyanate?

The molecular weight is 209.24g/mol.

How many hydrogen bond acceptors are there in 2-Benzylphenyl isocyanate?

There are 2 hydrogen bond acceptors.

Is 2-Benzylphenyl isocyanate a canonicalized compound?

Yes, 2-Benzylphenyl isocyanate is canonicalized.