Name: BROMOBENZENE-D5
SKU: 4165-57-5

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Basic Information

Molecular Structure:
CAS No.:	4165-57-5
Name:	BROMOBENZENE-D5
Article Data:	41

Formula:	C₆BrD₅
Molecular Weight:	161.97
Synonyms:	1-Bromo-2,3,4,5,6-pentadeuteriobenzene;
EINECS:	224-013-8
Density:	1.534 g/cm³
Boiling Point:	154.2 °C at 760 mmHg
Flash Point:	51.1 °C
Solubility:	Insoluble in water.
Appearance:	clear colorless liquid
Hazard Symbols:	Xi,N,F
Risk Codes:	10-38-51/53
Safety:	61
PSA:	0.00000
LogP:	2.44910

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Specification

The 1-Bromo-2,3,4,5,6-pentadeuterio-benzene, with the CAS registry number 4165-57-5, is also known as Bromobenzene-d5. Its EINECS registry number is 224-013-8. This chemical's molecular formula is C₆BrD₅ and molecular weight is 162.04. What's more, its IUPAC name is called 1-Bromo-2,3,4,5,6-pentadeuteriobenzene.

Physical properties about 1-Bromo-2,3,4,5,6-pentadeuterio-benzene are: (1)ACD/LogP: 2.99; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.99; (4)ACD/LogD (pH 7.4): 2.99; (5)ACD/BCF (pH 5.5): 110.26; (6)ACD/BCF (pH 7.4): 110.26; (7)ACD/KOC (pH 5.5): 1008.23; (8)ACD/KOC (pH 7.4): 1008.23; (9)#H bond acceptors: 0; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 0 Å²; (13)Index of Refraction: 1.555; (14)Molar Refractivity: 33.94 cm³; (15)Molar Volume: 105.6 cm³; (16)Surface Tension: 35.4 dyne/cm; (17)Density: 1.534 g/cm³; (18)Flash Point: 51.1 °C; (19)Enthalpy of Vaporization: 37.49 kJ/mol; (20)Boiling Point: 154.2 °C at 760 mmHg; (21)Vapour Pressure: 4.12 mmHg at 25 °C.

Preparation of 1-Bromo-2,3,4,5,6-pentadeuterio-benzene: this chemical can be prepared by Hexadeuterio-benzene. This reaction needs reagents Iron, Bromine.

1-Bromo-2,3,4,5,6-pentadeuterio-benzene can be prepared by Hexadeuterio-benzene.

Uses of 1-Bromo-2,3,4,5,6-pentadeuterio-benzene: it is used to produce other chemicals. For example, it is used to produce 1-(Trimethylsilyl)-2-phenyl-d5-acetylen. The reaction occurs with reagents Pd(PPh₃)₄, Piperidine, CuI and solvent Tetrahydrofuran at temperature of 50 °C for 48 hours. The yield is 51 %.

1-Bromo-2,3,4,5,6-pentadeuterio-benzene is used to produce 1-(Trimethylsilyl)-2-phenyl-d5-acetylen.

When you are dealing with this chemical, you should be very careful. This chemical may cause inflammation to the skin or other mucous membranes and may present an immediate or delayed danger to one or more components of the environment. What's more, it may catch fire in contact with air, only need brief contact with an ignition source and have a very low flash point or evolve highly flammable gases in contact with water. This chemical is toxic to aquatic organisms and may cause long-term adverse effects in the aquatic environment. Therefore, you should avoid releasing to the environment.

You can still convert the following datas into molecular structure:
(1) SMILES: [2H]c1c([2H])c([2H])c([2H])c(Br)c1[2H]
(2) InChI: InChI=1/C6H5Br/c7-6-4-2-1-3-5-6/h1-5H/i1D,2D,3D,4D,5D
(3) InChIKey: QARVLSVVCXYDNA-RALIUCGREY