4-Benzylphenyl isocyanate
1-benzyl-4-isocyanatobenzene
Molecular Identity
4-Benzylphenyl isocyanate
1-benzyl-4-isocyanatobenzene
PubChem CID: 3014044
Diphenylmethane monoisocyanate is an isocyanate that is the 4-isocyanato derivative of diphenylmethane. It has a role as an allergen.
2D Structure
Properties
C14H11NO
Molecular Formula
209.24
Molecular Weight
g/mol
209.0841
Exact Mass
Da
4.6
XLogP
Drug-like (Lipinski: < 5)
29.4
TPSA
Good oral absorption (< 140 A²)
0
H-Bond Donors
2
H-Bond Acceptors
243
Complexity
SMILES
Canonical SMILES
SMILES: C1=CC=C(C=C1)CC2=CC=C(C=C2)N=C=OIsomeric SMILES
SMILES: C1=CC=C(C=C1)CC2=CC=C(C=C2)N=C=OSynonyms(20)
4-Benzylphenyl isocyanate1-isocyanato-4-(phenylmethyl)benzeneRefChem:518547625-493-51-benzyl-4-isocyanatobenzene1823-37-6alpha-Phenyl-p-tolyl isocyanatediphenylmethane monoisocyanateIsocyanic acid, alpha-phenyl-p-tolyl ester4-isocyanatodiphenylmethane4-isocyanato-4'-diphenylmethaneCHEBI:55312IDMMMIEpitope ID:120374
Data from PubChem (NCBI)
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Drug Network
Trials and conditions connected to 4-Benzylphenyl isocyanate
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