7-methoxy-3,4,5,6-tetrahydro-2H-azepine

• ChemBase ID: 51108
• Molecular Formular: C7H13NO
• Molecular Mass: 127.18422
• Monoisotopic Mass: 127.09971404
• SMILES: N1=C(OC)CCCCC1
• Canonical SMILES: COC1=NCCCCC1
• InChI: InChI=1S/C7H13NO/c1-9-7-5-3-2-4-6-8-7/h2-6H2,1H3
• InChIKey: DNXIQMQGKSQHPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3,4,5,6-tetrahydro-2H-azepine
• IUPAC Traditional name: 2-methoxy-4,5,6,7-tetrahydro-3H-azepine
• Synonyms: 1-Aza-2-methoxy-1-cycloheptene; O-Methylcaprolactim; 7-Methoxy-3,4,5,6-tetrahydro-2H-azepine; O-METHYLCAPROLACTAM; O-甲基己内酰亚胺; 1-氮杂-2-甲氧基-1-环庚烯

Database IDs

• CAS Number: 2525-16-8
• EC Number: 219-762-2
• MDL Number: MFCD00006938
• PubChem SID: 24891475; 162055871
• PubChem CID: 75657

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.008204
• LogD (pH = 7.4): 1.2380776
• Log P: 1.2419596
• Molar Refractivity: 36.7328 cm^3
• Polarizability: 14.31213 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 52-53 °C/18 mmHg(lit.); 52-53°C/18mm
• Flash Point: 123.8 °F; 51 °C
• Density: 0.887; 0.887 g/mL at 25 °C(lit.)
• Refractive Index: 1.463; n20/D 1.463(lit.)
• Hydrophobicity(logP): 1.372

Safety Information

• Storage Warning: Corrosive; IRRITANT
• UN Number: 1993
• German water hazard class: 2
• Hazard Class: 3
• Packing Group: 3
• Risk Statements: 10
• TSCA Listed: false
• GHS Pictograms: GHS02
• GHS Signal Word: Warning
• GHS Hazard statements: H226
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3

Product Information

• Purity: 95%; 95+%; 97%; 99%
• Empirical Formula (Hill Notation): C7H13NO

DETAILS

MP Biomedicals - 05207104

MP Biomedicals Rare Chemical collection

Sigma Aldrich - A95804

Packaging
5, 25 g in glass bottle