4-(propan-2-yl)aniline

• ChemBase ID: 1875
• Molecular Formular: C9H13N
• Molecular Mass: 135.20622
• Monoisotopic Mass: 135.10479942
• SMILES: CC(C)c1ccc(N)cc1
• Canonical SMILES: CC(c1ccc(cc1)N)C
• InChI: InChI=1S/C9H13N/c1-7(2)8-3-5-9(10)6-4-8/h3-7H,10H2,1-2H3
• InChIKey: LRTFPLFDLJYEKT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yl)aniline
• IUPAC Traditional name: para-isopropylaniline
• Synonyms: 4-ISOPROPYLANILINE; CUMIDINE; p-Aminocumene; Cumidine; 4-Isopropylaniline; 4-Isopropylaniline 97%; 4-Aminocumene; Cumidene; Para-Isopropylaniline; 4-Isopropylaniline; 对异丙基苯胺; 枯胺; 4-异丙基苯胺

Database IDs

• CAS Number: 99-88-7
• EC Number: 202-797-2
• MDL Number: MFCD00007900
• Beilstein Number: 1930544
• Merck Index: 142620
• PubChem SID: 24850502; 46504739; 24881463; 24862108; 160965330
• PubChem CID: 7464

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2981236
• LogD (pH = 7.4): 2.3880515
• Log P: 2.389329
• Molar Refractivity: 44.9492 cm^3
• Polarizability: 16.954659 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 2.27
• LOG S: -1.89
• Solubility (Water): 1.74e+00 g/l

PROPERTIES

Physical Property

• Melting Point: -50°C; -63°C; ca. -50 °C
• Boiling Point: 226-227 °C/745 mmHg(lit.); 226-228°C; 226-228°C; 90 - 91 °C at 5 hPa
• Flash Point: 153 °C (method not stated); 197.6 °F; 92 °C; 92°C; 92°C(197°F)
• Auto Ignition Point: 540 °C at 1013 hPa
• Density: .952 g/cm^3 at 20 °C; 0.952 g/ml; 0.989; 0.989 g/mL at 25 °C(lit.)
• Refractive Index: 1.5430; n20/D 1.543(lit.); n20/D 1.546
• Vapor Pressure: ca. .1 hPa at 20 °C

Safety Information

• Storage Condition: 2-8°C, Protect from light
• Storage Warning: IRRITANT; Irritant; Light Sensitive
• European Hazard Symbols: X; Irritant (Xi)
• German water hazard class: 2
• Risk Statements: 20/21/22-33-36/38; 36/37/38
• Safety Statements: 26-28-36/37; 26-36
• TSCA Listed: false; 否
• GHS Pictograms: GHS06; GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H301-H311-H332-H315-H319-H373-H227; H315-H319-H335
• GHS Precautionary statements: P210-P301+P310-P305+P351+P338-P361-P405-P501A; 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: ≥98.0% (GC); 95+%; 97%; 98%; 99%
• Grade: PESTANAL®, analytical standard; technical
• Linear Formula: (CH3)2CHC6H4NH2

DETAILS

MP Biomedicals - 02155112

(4-Aminocumene; Cumidene) 1 ml = approx. 0.99 g

MP Biomedicals - 05202147

MP Biomedicals Rare Chemical collection

DrugBank - DB02114

Drug information: experimental

Sigma Aldrich - 175439

Packaging
10, 50 g in glass bottle

Sigma Aldrich - 35979

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