2-amino-2-phenylacetonitrile hydrochloride

• ChemBase ID: 145149
• Molecular Formular: C8H9ClN2
• Molecular Mass: 168.62346
• Monoisotopic Mass: 168.04542598
• SMILES: c1ccc(cc1)C(C#N)N.Cl
• Canonical SMILES: NC(c1ccccc1)C#N.Cl
• InChI: InChI=1S/C8H8N2.ClH/c9-6-8(10)7-4-2-1-3-5-7;/h1-5,8H,10H2;1H
• InChIKey: OGSYCVCLXAFDNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-2-phenylacetonitrile hydrochloride
• IUPAC Traditional name: 2-amino-2-phenylacetonitrile hydrochloride
• Synonyms: α-Aminobenzyl cyanide hydrochloride; 2-Phenylglycinonitrile hydrochloride; α-Aminophenylacetonitrile hydrochloride; α-Phenylglycinonitrile hydrochloride; α-氨基苯乙腈 盐酸盐; 2-苯胺基乙腈 盐酸盐; α-苯胺基乙腈 盐酸盐

Database IDs

• CAS Number: 53941-45-0; 53641-60-4
• EC Number: 258-680-1
• MDL Number: MFCD00013022
• Beilstein Number: 4155088
• PubChem SID: 24898338; 162239359; 24887329
• PubChem CID: 2723717

CALCULATED PROPERTIES

• Acid pKa: 16.117779
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.24785917
• LogD (pH = 7.4): 0.8309055
• Log P: 0.8469027
• Molar Refractivity: 39.3406 cm^3
• Polarizability: 15.385803 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~170 °C (dec.); 164-165 °C (dec.)(lit.)

Safety Information

• RTECS: AL7820000
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 36/38
• Safety Statements: 26-36; 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H315-H319
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥95% (AT)
• Grade: technical; technical grade
• Linear Formula: C6H5CH(NH2)CN · HCl; C6H5CH(NH2)CN·HCl

DETAILS

Sigma Aldrich - P25558

Packaging
5, 25 g in glass bottle