N-(propan-2-yl)aniline

• ChemBase ID: 70574
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: N(c1ccccc1)C(C)C
• Canonical SMILES: CC(Nc1ccccc1)C
• InChI: InChI=1S/C9H13N/c1-8(2)10-9-6-4-3-5-7-9/h3-8,10H,1-2H3
• InChIKey: FRCFWPVMFJMNDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(propan-2-yl)aniline
• IUPAC Traditional name: N-isopropylaniline
• Synonyms: N-Isopropylaniline; N-Isopropylaniline; N-Phenylisopropylamine; N-异丙基苯胺

Database IDs

• CAS Number: 768-52-5
• EC Number: 212-196-7
• MDL Number: MFCD00026347
• Beilstein Number: 2205871
• PubChem SID: 162036289; 24869677; 24847614
• PubChem CID: 13032

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0798907
• LogD (pH = 7.4): 2.2173383
• Log P: 2.2194068
• Molar Refractivity: 45.4192 cm^3
• Polarizability: 17.037804 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -32°C
• Boiling Point: 203-204°C; 55 °C/0.3 mmHg(lit.)
• Flash Point: 179.6 °F; 82 °C; 88°C(190°F)
• Density: 0.934 g/mL at 25 °C(lit.); 0.938; 0.94 g/ml
• Refractive Index: 1.5385; n20/D 1.539(lit.)

Safety Information

• Storage Warning: IRRITANT
• RTECS: BY4190000
• European Hazard Symbols: Toxic (T); Harmful (Xn)
• UN Number: UN2810
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 22-23; 22-23-36/37/38; R:22
• Safety Statements: 7/9-26-36-45; 9-36-45; S:36/37/39
• TSCA Listed: false; 是
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H319-H330-H335; H331-H302-H227
• GHS Precautionary statements: P210-P261-P280-P321-P405-P501A; P260-P284-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95+%; 97%; 98%
• Grade: PESTANAL®, analytical standard
• Linear Formula: C6H5NHCH(CH3)2

DETAILS

MP Biomedicals - 05205788

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 124478

Packaging
10 g in glass bottle

Sigma Aldrich - 31576

Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH