1,3-dichlorobenzene

• ChemBase ID: 110209
• Molecular Formular: C6H4Cl2
• Molecular Mass: 147.00196
• Monoisotopic Mass: 145.96900549
• SMILES: Clc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Cl
• InChI: InChI=1S/C6H4Cl2/c7-5-2-1-3-6(8)4-5/h1-4H
• InChIKey: ZPQOPVIELGIULI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dichlorobenzene
• IUPAC Traditional name: 3-dichlorobenzene
• Synonyms: 1,3-Dichlorobenzene; m-DICHLOROBENZENE; 1,3-Dichlorobenzene solution; 1,3-Dichlorobenzene; m-Dichlorobenzene; 1,3-二氯苯 溶液; 1,3-二氯苯

Database IDs

• CAS Number: 541-73-1
• EC Number: 200-659-6; 208-792-1
• MDL Number: MFCD00000573
• Beilstein Number: 956618
• Merck Index: 143055
• PubChem SID: 162095933; 24871991; 24862392; 24861664; 24847149; 24872044; 24865051
• PubChem CID: 10943

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1813352
• LogD (pH = 7.4): 3.1813352
• Log P: 3.1813352
• Molar Refractivity: 35.6676 cm^3
• Polarizability: 14.078041 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: -25.5°C; -25°C; -25--22 °C(lit.)
• Boiling Point: 172-173 °C(lit.); 173°C; 173°C
• Flash Point: 10 °C; 152.6 °F; 50 °F; 63°C(145°F); 67 °C
• Density: 1.288; 1.288 g/mL at 25 °C(lit.); 1.29 g/ml
• Refractive Index: 1.5460; n20/D 1.546; n20/D 1.546(lit.)
• Vapor Pressure: 5 mmHg ( 38.8 °C)

Safety Information

• RTECS: CZ4499000
• European Hazard Symbols: Flammable (F); Nature polluting (N); Toxic (T); X; Harmful (Xn)
• UN Number: 1230; 3082; UN3082
• German water hazard class: 1; 3
• Hazard Class: 3; 9
• Packing Group: 2; 3; III
• Risk Statements: 11-23/24/25-39/23/24/25; 22-51/53; R:22-51/53
• Safety Statements: 61; 7-16-36/37-45; S:61
• TSCA Listed: 是
• GHS Pictograms: GHS02; GHS06; GHS07; GHS08; GHS09
• GHS Signal Word: Danger; Warning
• GHS Hazard statements: H225-H301-H311-H331-H370; H302-H227-H411; H302-H411
• GHS Precautionary statements: P210-P260-P280-P301 + P310-P311; P210-P280-P273-P301+P312-P403+P235-P501A; P273
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US); Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2; UN 3082 9/PG 2; UN 3082 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); ≥99.0% (GC); 95+%; 98%
• Concentration: 200 μg/mL in methanol; 5000 μg/mL in methanol
• Grade: analytical standard; PESTANAL®, analytical standard; puriss.; purum
• Packaging: ampule of 1 mL; ampule of 5000 mg
• Impurities: ~0.5% 1,2-dichlorobenzene; ~1.0% 1,4-dichlorobenzene
• Empirical Formula (Hill Notation): C6H4Cl2

DETAILS

MP Biomedicals - 05214121

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 113808

Packaging
100, 500 g in glass bottle

Sigma Aldrich - 36708

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

REFERENCES

• Lithiation with n-BuLi at low temperature gives 2,6-dichlorophenyllithium, which reacts with electrophiles in good yield: Synthesis, 803 (1988).
• For coupling with aryl Grignards in the synthesis of m-terphenyls, see: Synthesis, 1455 (1996).