Benzeneethanimidamide

HCID 27787

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Basic information

CAS: 5504-24-5
Standard SMILES: N=C(N)Cc1ccccc1
InChIKey: JTNCEQNHURODLX-UHFFFAOYSA-N
Molecular formula: C8H10N2
Average molar mass: 134.18 g/mol
Monoisotopic mass: 134.08439832

Names & identifiers

Preferred name: Benzeneethanimidamide
IUPAC: 2-phenylethanimidamide
English name: 2-PHENYL-ACETAMIDINE
Molecular formula: C8H10N2
Molecular weight: 134.18

Names & synonyms

5504-24-5Benzeneethanimidamide2-Phenylacetimidamide2-Phenylacetamidine2-PHENYL-ACETAMIDINE2-Phenylethanimidamidephenylacetamidine2-Phenylethanamidine2-PHENYL-ACETIMIDAMIDEPhenylethanimidamide2-phenyl-acetoamidine2-Phenylethanimidamide #

Show more names

Benzeneacetamidine2-Phenyl-acetamidine ,95%2-phenylethanimidamide(en)Benzeneethanimidamide(en)

benzene, (amidinomethyl)-2-phenylethanimidamide (en)Benzeneethanimidamide (en)SCHEMBL1238345SCHEMBL1467921SCHEMBL1948319SCHEMBL4629142SCHEMBL7427575SCHEMBL11389692

Database identifiers

CAS: 5504-24-5
PubChem CID: 27787
DTXSID: DTXSID70203586
Nikkaji: J81.051G

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 49.9 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 1
Rotatable bonds: 2
Heavy atoms: 10
Formal charge: 0
Complexity: 114

Physicochemical properties

Melting point: 62 · 62-63 °C
Boiling point: 243.1 · 243.1±33.0 °C(Predicted)
Density: 1.06 · 1.06
storage temp.: 2 · 2-8°C(protect from light)
pka: 12.62 · 12.62±0.40(Predicted)
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 302 · H302-H319
Precautionary statements: 305 · P305+P351+P338

Safety & regulation

Safety data

Signal word: Warning
Symbol(GHS): GHS07
Hazard statements: H302-H319
Precautionary statements: P305+P351+P338

Chemistry & industry

Applications

Uses2-Phenylacetamidine is a useful synthetic intermediate. It is used in the synthesis of non-nucleoside reverse transcriptase inhibitors. It is also used to prepare naltrexone-derived pyrido- and pyrimidomorphinans.