4-heptylaniline

• ChemBase ID: 79588
• Molecular Formular: C13H21N
• Molecular Mass: 191.31254
• Monoisotopic Mass: 191.16739968
• SMILES: Nc1ccc(cc1)CCCCCCC
• Canonical SMILES: CCCCCCCc1ccc(cc1)N
• InChI: InChI=1S/C13H21N/c1-2-3-4-5-6-7-12-8-10-13(14)11-9-12/h8-11H,2-7,14H2,1H3
• InChIKey: BNEWZYZRLNNWNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-heptylaniline
• IUPAC Traditional name: 4-heptylaniline
• Synonyms: 4-n-Heptylaniline; 4-heptylaniline; 4-Heptylaniline; 4-正庚基苯胺; 4-庚基苯胺

Database IDs

• CAS Number: 37529-27-4
• MDL Number: MFCD00007928
• PubChem SID: 24858403; 162044351
• PubChem CID: 142169

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.2428055
• LogD (pH = 7.4): 4.324012
• Log P: 4.3251534
• Molar Refractivity: 63.4056 cm^3
• Polarizability: 24.34343 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 159 °C/18 mmHg(lit.); 159°C/18mm
• Flash Point: >110°C(230°F); 113 °C; 235.4 °F
• Density: 0.91; 0.91 g/mL at 25 °C(lit.)
• Refractive Index: 1.52; n20/D 1.52(lit.)

Safety Information

• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 22-36/38; 36/37/38
• Safety Statements: 26-36/37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS06; GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H315-H319; H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P280-P301+P310-P305+P351+P338-P302+P352-P405-P501A
• 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)6C6H4NH2

DETAILS

Sigma Aldrich - 305073

Packaging
5 g in glass bottle