cyclopropylmethanamine hydrate

• ChemBase ID: 148934
• Molecular Formular: C4H11NO
• Molecular Mass: 89.13624
• Monoisotopic Mass: 89.08406398
• SMILES: C1CC1CN.O
• Canonical SMILES: NCC1CC1.O
• InChI: InChI=1S/C4H9N.H2O/c5-3-4-1-2-4;/h4H,1-3,5H2;1H2
• InChIKey: BIVIWWZEIMDEHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclopropylmethanamine hydrate
• IUPAC Traditional name: cyclopropylmethanamine hydrate
• Synonyms: Cyclopropanemethylamine; (Aminomethyl)cyclopropane; 环丙甲胺; (氨甲基)环丙烷

Database IDs

• CAS Number: 2516-47-4(anhydrous)
• EC Number: 219-737-6
• MDL Number: MFCD12407110
• Beilstein Number: 773674
• PubChem SID: 162243104; 24862086
• PubChem CID: 71311374

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -2.869171
• LogD (pH = 7.4): -2.4582562
• Log P: 0.1551184
• Molar Refractivity: 21.8608 cm^3
• Polarizability: 8.905697 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 86 °C/758 mmHg(lit.)
• Flash Point: 2 °C; 35.6 °F
• Density: 0.82 g/mL at 25 °C(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C); Flammable (F)
• UN Number: 2733
• German water hazard class: 3
• Hazard Class: 3
• Packing Group: 2
• Risk Statements: 11-34
• Safety Statements: 16-26-36/37/39-45
• GHS Pictograms: GHS02; GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H225-H314
• GHS Precautionary statements: P210-P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2733 3/PG 2

Product Information

• Purity: 97%
• Impurities: ≤15% water
• Linear Formula: C3H5CH2NH2

DETAILS

Sigma Aldrich - 359521

Packaging
1 mL in ampule