4-methylpiperazine-1-carbonyl chloride

• ChemBase ID: 121370
• Molecular Formular: C6H11ClN2O
• Molecular Mass: 162.61734
• Monoisotopic Mass: 162.05599066
• SMILES: C(=O)(N1CCN(CC1)C)Cl
• Canonical SMILES: CN1CCN(CC1)C(=O)Cl
• InChI: InChI=1S/C6H11ClN2O/c1-8-2-4-9(5-3-8)6(7)10/h2-5H2,1H3
• InChIKey: FBAIGEMWTOSCRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methylpiperazine-1-carbonyl chloride
• IUPAC Traditional name: 4-methylpiperazine-1-carbonyl chloride
• Synonyms: 4-Methyl-1-piperazinecarbonyl chloride hydrochloride; 4-Methyl-1-piperazinecarbonyl chloride; 4-methylpiperazine-1-carbonyl chloride; 4-甲基哌嗪-1-甲酰氯 盐酸盐; 4-甲基哌嗪-1-甲酰氯

Database IDs

• CAS Number: 39539-66-7; 55112-42-0
• EC Number: 259-482-8
• MDL Number: MFCD01320509
• PubChem SID: 24880087; 162215723; 24873790
• PubChem CID: 3016935

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.50939995
• LogD (pH = 7.4): 0.24420446
• Log P: 0.2709101
• Molar Refractivity: 41.0224 cm^3
• Polarizability: 15.705497 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 225-228 °C(lit.)
• Boiling Point: 278-279 °C(lit.)
• Flash Point: 110 °C; 230 °F
• Density: 1.200 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.4980(lit.)

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 3261; 3265
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 34
• Safety Statements: 26-27-36/37/39-45; 26-36/37/39-45
• GHS Pictograms: GHS05
• GHS Signal Word: Danger
• GHS Hazard statements: H314
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3261 8/PG 2; UN 3265 8/PG 2
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Linear Formula: C4H8N2CH3COCl
• Empirical Formula (Hill Notation): C6H11ClN2O · HCl

DETAILS

Sigma Aldrich - 515027

Packaging
25 g in glass bottle

Sigma Aldrich - 563250

Packaging
1, 5 g in glass bottle