4-chloro-1,2-dinitrobenzene

• ChemBase ID: 77733
• Molecular Formular: C6H3ClN2O4
• Molecular Mass: 202.55202
• Monoisotopic Mass: 201.97813427
• SMILES: Clc1cc(c(cc1)[N+](=O)[O-])[N+](=O)[O-]
• Canonical SMILES: Clc1ccc(c(c1)[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C6H3ClN2O4/c7-4-1-2-5(8(10)11)6(3-4)9(12)13/h1-3H
• InChIKey: QVQSOXMXXFZAKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-1,2-dinitrobenzene
• IUPAC Traditional name: 1,2-DINO2 4-CL benzene
• Synonyms: 4-Chloro-1,2-dinitrobenzene; 3,4-Dinitrochlorobenzene; 1-Chloro-3,4-dinitrobenzene; 4-Chloro-1,2-dinitrobenzene; 3,4-Dinitrochlorobenzene; 1-氯-3,4-二硝基苯

Database IDs

• CAS Number: 610-40-2
• EC Number: 210-223-7
• MDL Number: MFCD00007212
• Beilstein Number: 521564
• PubChem SID: 24850024; 162042602
• PubChem CID: 33097

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.457259
• LogD (pH = 7.4): 2.457259
• Log P: 2.457259
• Molar Refractivity: 43.5038 cm^3
• Polarizability: 16.231304 Å^3
• Polar Surface Area: 86.28 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 40-41°C; ca 20-25°C
• Boiling Point: 14-16°C/4mm; 14-16°C/4mm
• Flash Point: >110°C; >110°C(230°F); 113 °C; 235.4 °F
• Density: 1.687; 1.687 g/mL at 25 °C(lit.)
• Refractive Index: 1.5870; n20/D 1.587(lit.)

Safety Information

• Storage Warning: Toxic
• European Hazard Symbols: Nature polluting (N); Toxic (T)
• UN Number: 3441; UN1577
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2; II
• Risk Statements: 23/24/25-33-50/53
• Safety Statements: 28-36/37-45-60-61
• TSCA Listed: 是
• GHS Pictograms: GHS06; GHS08; GHS09
• GHS Signal Word: Danger
• GHS Hazard statements: H300-H310-H330-H373-H400-H410; H301-H311-H331-H373-H410
• GHS Precautionary statements: P260-P301+P310-P304+P340-P320-P330-P361-P405-P501A; P261-P273-P280-P301 + P310-P311-P501
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3441 6.1/PG 2

Product Information

• Purity: 90%; 95+%; 97%; tech. 90%
• Grade: technical grade
• Linear Formula: ClC6H3(NO2)2

DETAILS

Sigma Aldrich - 163120

Packaging
5 g in glass bottle