Di-p-tolylcarbodiimide
Basic information
- CAS
726-42-1- Standard SMILES
Cc1ccc(N=C=Nc2ccc(C)cc2)cc1- InChIKey
BOSWPVRACYJBSJ-UHFFFAOYSA-N- Molecular formula
- C15H14N2
- Average molar mass
- 222.28 g/mol
- Monoisotopic mass
- 222.11569845
Overview
1,3-di(p-tolyl)carbodiimide is a carbodiimide compound having a 4-methylphenyl substituent on both nitrogen atoms. It has a role as a reagent.
Names & identifiers
- Preferred name
- Di-p-tolylcarbodiimide
- IUPAC
- N,N'-bis(4-methylphenyl)methanediimine
- English name
- 1,3-Di-p-tolylcarbodiimide
- Molecular formula
- C15H14N2
- Molecular weight
- 222.29
Names & synonyms
1,3-Di-p-tolylcarbodiimide726-42-1Di-p-tolylcarbodiimideBis(p-tolyl)carbodiimideN,N'-di-p-Tolylcarbodiimide1,3-di(p-tolyl)carbodiimideBis(4-methylphenyl)carbodiimideCarbodiimide, di-p-tolyl-MFCD00010701N,N'-Bis(p-tolyl)carbodiimideMD5LUY8H5BN,N'-Bis(4-methylphenyl)carbodiimide
Show more names
SKL424NSC 20627DI-P-TOLY CARBODIIMIDEDI-PARA-TOLYLCARBODIIMIDEN,N'-DI-P-TOLYLCARBODIMIDE1,3-Bis(p-tolyl)carbodiimide
CHEBI:53093Benzenamine, N,N'-methanetetraylbis[4-methyl-bis(4-methylphenyl)methanediimineNSC-20627N,N'-Methanetetraylbis[4-methylbenzenamine]Benzenamine, N,N'-methanetetraylbis(4-methyl-N,N'-METHANETETRAYLBIS(4-METHYLBENZENAMINE)EINECS 211-971-7
Database identifiers
- CAS
726-42-1- PubChem CID
- 69763
- DTXSID
DTXSID60222923- ChEBI
CHEBI:53093- UNII
- MD5LUY8H5B
- EC Number
- 211-971-7
- Nikkaji
- J193.097D
Properties
Computed structural properties
- XLogP
- 5.3
- Topological polar surface area
- 24.7 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 2
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 244
Experimental & physicochemical properties
SpringerMaterials PropertiesChemical diffusion
Physicochemical properties
- Melting point
- 56 · 56-58 °C (lit.)
- Boiling point
- 221 · 221-223 °C/20 mmHg (lit.)
- Density
- 1.15 · 1.1500
- refractive index
- 1.5 · 1.5000 (estimate)
- storage temp.
- 2 · 2-8°C
- solubility
- soluble in diethyl ether, benzene, pyridine, t-butanol
- form
- powder
- Appearance
- Off-white crystalline solid.
- Major Application
- peptide synthesis
- InChI
- 1S/C15H14N2/c1-12-3-7-14(8-4-12)16-11-17-15-9-5-13(2)6-10-15/h3-10H,1-2H3
- InChIKey
- BOSWPVRACYJBSJ-UHFFFAOYSA-N
- SMILES
- Cc1ccc(cc1)N=C=Nc2ccc(C)cc2
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- risk_code
- 20/21/22-36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 26-37/39
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H302+H312+H332-H315-H319-H335
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P280-P301+P312-P302+P352+P312-P304+P340+P312-P305+P351+P338
Chemistry & industry
Applications
UsesReactant for synthesis of:Cyclic guanidinesFive membered heterometallacycloallenesBenzimidazoles or quinazolines via nucleophilic addition and intramolecular C-C bond formationBenzoxazole and benzimidazole derivatives via cross-coupling reactionsGem-difluorodihydrouracil derivatives via addition reactionsReactant for ketene cycloadditions
Additional notes
DefinitionChEBI: A carbodiimide compound having a 4-methylphenyl substituent on both nitrogen atoms.
Suppliers
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Related reactions
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Compound notes
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