4-[bis(2-chloroethyl)amino]benzaldehyde

• ChemBase ID: 141463
• Molecular Formular: C11H13Cl2NO
• Molecular Mass: 246.13302
• Monoisotopic Mass: 245.0374194
• SMILES: c1cc(ccc1C=O)N(CCCl)CCCl
• Canonical SMILES: ClCCN(c1ccc(cc1)C=O)CCCl
• InChI: InChI=1S/C11H13Cl2NO/c12-5-7-14(8-6-13)11-3-1-10(9-15)2-4-11/h1-4,9H,5-8H2
• InChIKey: PXUFHXLGUJLBMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[bis(2-chloroethyl)amino]benzaldehyde
• IUPAC Traditional name: 4-[bis(2-chloroethyl)amino]benzaldehyde
• Synonyms: 4-[Bis-(2-chloroethyl)amino]benzaldehyde; 4-[双-(2-氯乙基)氨基]苯甲醛

Database IDs

• CAS Number: 1208-03-3
• MDL Number: MFCD00014132
• PubChem SID: 162235697
• PubChem CID: 71018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.1227682
• LogD (pH = 7.4): 3.1227717
• Log P: 3.1227717
• Molar Refractivity: 65.7572 cm^3
• Polarizability: 24.396412 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86-90 °C

Safety Information

• RTECS: CU4800000
• European Hazard Symbols: Corrosive (C)
• UN Number: 2923
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 3
• Risk Statements: 22-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-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
• RID/ADR: UN 2923 8/PG 3

Product Information

• Purity: ≥98.5% (HPLC); 99%
• Empirical Formula (Hill Notation): C11H13Cl2NO

DETAILS

Sigma Aldrich - 672238

Packaging
1, 5 g in glass bottle