4-hydrazinylbenzonitrile hydrochloride

• ChemBase ID: 69584
• Molecular Formular: C7H8ClN3
• Molecular Mass: 169.61152
• Monoisotopic Mass: 169.04067495
• SMILES: N(N)c1ccc(cc1)C#N.Cl
• Canonical SMILES: NNc1ccc(cc1)C#N.Cl
• InChI: InChI=1S/C7H7N3.ClH/c8-5-6-1-3-7(10-9)4-2-6;/h1-4,10H,9H2;1H
• InChIKey: UXDLLFIRCVPPQP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydrazinylbenzonitrile hydrochloride
• IUPAC Traditional name: 4-hydrazinylbenzonitrile hydrochloride
• Synonyms: 4-Hydrazinobenzonitrile hydrochloride; 4-Cyanophenylhydrazine hydrochloride; 4-Cyanophenylhydrazine hydrochloride; 4-Hydrazinobenzonitrile hydrochloride; 4-Hydrazinylbenzonitrile Hydrochloride; 4-(Hydrazino)benzonitrile Hydrochloride; 4-Cyanophenylhydrazine hydrochloride; 4-肼基苯甲腈 盐酸盐; 4-氰基苯肼 盐酸盐; 4-氰基苯肼盐酸盐

Database IDs

• CAS Number: 2863-98-1
• EC Number: 000-000-0
• MDL Number: MFCD00673994
• Beilstein Number: 3565486
• PubChem SID: 162035310; 24868815
• PubChem CID: 16212962

CALCULATED PROPERTIES

• Acid pKa: 18.89631
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0345342
• LogD (pH = 7.4): 1.2180617
• Log P: 1.2209846
• Molar Refractivity: 41.4863 cm^3
• Polarizability: 14.718853 Å^3
• Polar Surface Area: 61.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Pale Orange Solid
• Melting Point: 2312-237°C; 241-244 °C (dec.)(lit.); 241-244(dec.)°C; 243 - 244°C; ca 243°C dec.
• Flash Point: >110°C
• Hydrophobicity(logP): 1.4

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: Harmful/Irritant; IRRITANT; Moisture Sensitive
• European Hazard Symbols: X; Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 22-36/37/38
• Safety Statements: 26-36; 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335; H302-H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Linear Formula: NCC6H4NHNH2 · HCl

DETAILS

Sigma Aldrich - 453471

Packaging
5 g in glass bottle