4-butyl-N-[(4-methoxyphenyl)methylidene]aniline

• ChemBase ID: 128221
• Molecular Formular: C18H21NO
• Molecular Mass: 267.36544
• Monoisotopic Mass: 267.1623143
• SMILES: CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC
• Canonical SMILES: CCCCc1ccc(cc1)/N=C/c1ccc(cc1)OC
• InChI: InChI=1S/C18H21NO/c1-3-4-5-15-6-10-17(11-7-15)19-14-16-8-12-18(20-2)13-9-16/h6-14H,3-5H2,1-2H3
• InChIKey: FEIWNULTQYHCDN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-butyl-N-[(4-methoxyphenyl)methylidene]aniline
• IUPAC Traditional name: MBBA
• Synonyms: MBBA; N-(4-Methoxybenzylidene)-4-butylaniline; MBBA; N-(4-甲氧基苯亚甲基）-4-丁基苯胺

Database IDs

• CAS Number: 97402-82-9; 26227-73-6
• EC Number: 247-527-4
• MDL Number: MFCD00009464
• PubChem SID: 162222530; 24849725
• PubChem CID: 33363
• Chemspider ID: 30817
• Wikipedia Title: MBBA

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.5355997
• LogD (pH = 7.4): 5.536946
• Log P: 5.536963
• Molar Refractivity: 86.695 cm^3
• Polarizability: 32.315544 Å^3
• Polar Surface Area: 21.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 113 °C; 235.4 °F
• Density: 1.027 g/mL at 25 °C(lit.)
• Refractive Index: n20/D 1.5496(lit.)

Safety Information

• RTECS: BW9550000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 98%
• Linear Formula: CH3(CH2)3C6H4N=CHC6H4OCH3

DETAILS

Sigma Aldrich - 158224

Packaging
5, 25 g in glass bottle