3D Mol Similar

2,3,3'-TRICHLOROBIPHENYL

: Iupac Name：1,2-dichloro-3-(3-chlorophenyl)benzene; CAS No.: 38444-84-7; Molecular Weight：257.54298; Modify Date.: 2022-11-22 17:33

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 2,3,3'-TRICHLOROBIPHENYL; 1.2 Synonyms; 1,1′-Biphenyl, 2,3,3′-trichloro- 1,1'-Biphenyl, 2,3,3'-trichloro- 1,2-dichloro-3-(3-chlorophenyl)benzene 2,3,3′-Trichloro-1,1′-biphenyl 2,3,3′-Trichlorobiphenyl 2,3,3'-PCB 2,3,3'-Trichloro-1,1'-biphenyl 2,3,3'-TRICHLOROBIPHENYL 2′,3,3′-Trichlorobiphenyl 3,2′,3′-Trichlorobiphenyl 47059, 2,3,3'-Trichlorobiphenyl (IUPAC N o. 20) (purity) BZ NO 20 CB 20 PCB 20 PCB NO 20; View all

1.3 CAS No.: 38444-84-7

1.4 CID: 38034

1.5 Molecular Formula: C12H7Cl3 (isomer)

1.6 Inchi: InChI=1S/C12H7Cl3/c13-9-4-1-3-8(7-9)10-5-2-6-11(14)12(10)15/h1-7H

1.7 InChIkey: SXHLTVKPNQVZGL-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=CC(=C1)Cl)C2=C(C(=CC=C2)Cl)Cl

1.9 Isomers Smiles: C1=CC(=CC(=C1)Cl)C2=C(C(=CC=C2)Cl)Cl

2. Properties

2.1 Density: 1.351

2.1 Melting point: 63.91°C (estimate)

2.1 Boiling point: 338.9°C at 760 mmHg

2.1 Refractive index: 1.603

2.1 Flash Point: 233.3°C

2.1 Precise Quality: 255.96100

2.1 PSA: 0.00000

2.1 logP: 5.31380

2.1 Solubility: Insuluble (1.2E-4 g/L) (25 oC),

2.2 Storage: 2-8°C

2.3 HenrysLawConstant: 1.60e-04 atm-m3/mole

2.4 StorageTemp: 2-8°C

3. Safety and Handling

3.1 Hazard Declaration: H373

3.1 Caution Statement: P260, P273, P314, P391, P501

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Specific target organ toxicity – repeated exposure, Category 2

Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 1

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H373 May cause damage to organs through prolonged or repeated exposure H410 Very toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P260 Do not breathe dust/fume/gas/mist/vapours/spray. P273 Avoid release to the environment.
Response	P314 Get medical advice/attention if you feel unwell. P391 Collect spillage.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Synthesis Route

38444-84-7Total: 2 Synthesis Route

625-99-0 92 Suppliers

2401-21-0 72 Suppliers

38444-84-7 16 Suppliers

Literatures:
Bolgar; et al. Chemosphere, 1995 , vol. 31, # 2 p. 2687 - 2705
Yield: null

56961-77-4 91 Suppliers

63503-60-6 228 Suppliers

38444-84-7 16 Suppliers

Literatures:
Lehmler, Hans-Joachim; Robertson, Larry W Chemosphere, 2001 , vol. 45, # 2 p. 137 - 143
Yield: ~67%

6. Precursor and Product

precursor:

63503-60-6

2401-21-0

56961-77-4

625-99-0

7. Other Information

7.0 Henrys Law Constant: 1.60e-04 atm-m3/mole

7.1 Mesh Entry Terms: 5,5',6-TBP

8. Computational chemical data

Molecular Weight: 257.54298g/mol
Molecular Formula: C₁₂H₇Cl₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 255.961333
Monoisotopic Mass: 255.961333
Complexity: 207
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 0
Topological Polar Surface Area: 0
Heavy Atom Count: 15
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADcYBwAAAGAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGAIAAAAADAKAGCAwAIAAAACAAiBCAAACAAAgBQAIikAAAogIICKBExCAIAAggAAIiAcAgMAOgAAAIAABAAQAAABAAAIACAAAAAAAAA==