1-chloro-4-methyl-2-nitrobenzene

• ChemBase ID: 89234
• Molecular Formular: C7H6ClNO2
• Molecular Mass: 171.58104
• Monoisotopic Mass: 171.00870612
• SMILES: Clc1c(cc(cc1)C)[N+](=O)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])Cl
• InChI: InChI=1S/C7H6ClNO2/c1-5-2-3-6(8)7(4-5)9(10)11/h2-4H,1H3
• InChIKey: NWESJZZPAJGHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-methyl-2-nitrobenzene
• IUPAC Traditional name: 1-chloro-4-methyl-2-nitrobenzene
• Synonyms: 2-Chloro-5-methylnitrobenzene; 4-Chloro-3-nitrotoluene 97%; 4-Chloro-3-nitrotoluene; 4-Chloro-3-nitrotoluene; 1-Chloro-4-methyl-2-nitrobenzene; 1-chloro-4-methyl-2-nitrobenzene; 4-氯-3-硝基甲苯

Database IDs

• CAS Number: 89-60-1
• EC Number: 201-922-8
• MDL Number: MFCD00007085
• Beilstein Number: 511055
• PubChem SID: 24852766; 162076116
• PubChem CID: 6976

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0306962
• LogD (pH = 7.4): 3.0306962
• Log P: 3.0306962
• Molar Refractivity: 42.2245 cm^3
• Polarizability: 15.916059 Å^3
• Polar Surface Area: 43.14 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 7 °C(lit.); ca 7°C
• Boiling Point: 260 °C/745 mmHg(lit.); 260-262°C; 260-262°C
• Flash Point: >110°C; 113 °C; 129°C(264°F); 235.4 °F
• Density: 1.295; 1.297; 1.297 g/mL at 25 °C(lit.)
• Refractive Index: 1.5580; n20/D 1.558(lit.)
• Hydrophobicity(logP): 2.897

Safety Information

• Storage Warning: Harmful
• European Hazard Symbols: Nature polluting (N); X; Harmful (Xn)
• UN Number: 2433; UN2433
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3; III
• Risk Statements: 20/21/22-33-36/38-51/53; 22
• Safety Statements: 9-23-26-36/37-57
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302; H331-H302-H312-H315-H319-H373-H411-H401
• GHS Precautionary statements: P260-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2433 6.1/PG 3

Product Information

• Purity: 95%; 97%; 97+%
• Grade: technical grade
• Linear Formula: CH3C6H3(NO2)Cl

DETAILS

Sigma Aldrich - 213055

Packaging
100 g in glass bottle