1-aminocyclopropane-1-carbonitrile hydrochloride

• ChemBase ID: 65104
• Molecular Formular: C4H7ClN2
• Molecular Mass: 118.56478
• Monoisotopic Mass: 118.02977591
• SMILES: C1(CC1)(N)C#N.Cl
• Canonical SMILES: N#CC1(N)CC1.Cl
• InChI: InChI=1S/C4H6N2.ClH/c5-3-4(6)1-2-4;/h1-2,6H2;1H
• InChIKey: PCEIEQLJYDMRFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-aminocyclopropane-1-carbonitrile hydrochloride
• IUPAC Traditional name: 1-aminocyclopropane-1-carbonitrile hydrochloride
• Synonyms: 1-Aminocyclopropanecarbonitrile hydrochloride; 1-Amino-1-cyclopropanecarbonitrile hydrochloride; 1-Amino-1-cyanocyclopropane hydrochloride; 1-Aminocyclopropane-1-carbonitrile hydrochloride; 1-Amino-1-cyclopropanecarbonitrile hydrochloride; 1-氨基-1-环丙烷腈盐酸盐; 1-氨基-1-环丙基腈 盐酸盐

Database IDs

• CAS Number: 127946-77-4
• MDL Number: MFCD04114063
• PubChem SID: 162030843
• PubChem CID: 14586363

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4551425
• LogD (pH = 7.4): -0.45004705
• Log P: -0.395815
• Molar Refractivity: 22.2337 cm^3
• Polarizability: 8.7398205 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214-220 °C; 214-220°C; 215 - 217°C; ca 220°C dec.
• Hydrophobicity(logP): -1.128

Safety Information

• Storage Warning: IRRITANT; Toxic/Harmful
• European Hazard Symbols: Toxic (T); X
• UN Number: 3439; UN3439
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-36/37/38; 25-36-43
• Safety Statements: 26-36/37-45; 9-26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H317-H319; H331-H302-H312-H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280-P301 + P310-P305 + P351 + P338
• RID/ADR: UN 3439 6.1/PG 3

Product Information

• Purity: 95%; 97%; 97+%
• Empirical Formula (Hill Notation): C4H7ClN2

DETAILS

Sigma Aldrich - 717037

Packaging
1 g in glass bottle