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Home> Hot Product Listed 1   > 1,5-Dibromonaphthalene
32449-92-6 structure

1,5-Dibromonaphthalene

Iupac Name:(2R)-2-[(2S,3R,4S)-3,4-dihydroxy-5-oxooxolan-2-yl]-2-hydroxyacetaldehyde
CAS No.:32449-92-6
Molecular Weight:176.12400
Molecular Formula:C15H30BR2 (isomer)
Names and Identifiers
Synonyms

1,5-dibromo-naphthalene A19111 AB0110094 AJ-21659 ak-89076 AKOS003632550 AS-18048 AX8163815 CZYAFTZIQWCKOI-UHFFFAOYSA-N D4660 DB-010839 DTXSID70348522 fch1317453 MCULE-9343956443 mfcd00089984 MOLPORT-003-719-522 naphthalene, 1,5-dibromo- OR16492 SC-66052 SCHEMBL1489217 ST24036871 TC-125096 TRA0074936 V7539 W-3989 ZINC397487 zx-at005823

Inchi
InChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h1-5,8-10H/t2-,3+,4-,5+/m0/s1
InChkey
UYUXSRADSPPKRZ-SKNVOMKLSA-N
Canonical Smiles
C(=O)C(C1C(C(C(=O)O1)O)O)O
Isomers Smiles
C(=O)[C@@H]([C@@H]1[C@@H]([C@@H](C(=O)O1)O)O)O
Properties
Density
2.073
Melting Point
172-175°C(lit.)
Boiling Point
341.7ºC at 760 mmHg
Refractive Index
18.5 ° (C=5, H2O)
Alpha
19 o (C=10, H2O)
HS Code
2932999099
Safety and Handling
Risk Statements
R36/37/38
Safety Statements
S24/25
Specification

The systematic name of 1,5-Dibromonaphthalene is 1,5-dibromonaphthalene. With the CAS registry number 7351-74-8, it is also named as Naphthalene, 1,5-dibromo-. In addition, its molecular formula is C10H6Br2 and molecular weight is 285.96.

The other characteristics of this product can be summarized as: (1)ACD/LogP: 5.06; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.06; (4)ACD/LogD (pH 7.4): 5.06; (5)ACD/BCF (pH 5.5): 4121.64; (6)ACD/BCF (pH 7.4): 4121.64; (7)ACD/KOC (pH 5.5): 13466.68; (8)ACD/KOC (pH 7.4): 13466.68; (9)H bond acceptors: 0; (10)H bond donors: 0; (11)Freely Rotating Bonds: 0; (12)Index of Refraction: 1.688; (13)Molar Refractivity: 59.47 cm3; (14)Molar Volume: 155.9 cm3; (15)Polarizability: 23.57×10-24cm3; (16)Surface Tension: 48.7 dyne/cm; (17)Density: 1.834 g/cm3; (18)Flash Point: 175.3 °C; (19)Enthalpy of Vaporization: 54.63 kJ/mol; (20)Boiling Point: 326.7 °C at 760 mmHg; (21)Vapour Pressure: 0.000404 mmHg at 25 °C.

Preparation of 1,5-Dibromonaphthalene: this chemical can be prepared by 1,5-Dibrom-3,7-bis-tert.butyl-naphthalin.



This reaction needs Benzene and AlCl3 at ambient temperature for 1 hours. The yield is 56 %.

Uses of 1,5-Dibromonaphthalene: it can react with 2-Bromo-1,1-dimethoxy-ethane to get 1,5-bis-(2,2-dimethoxy-ethylselanyl)-naphthalene.



This reaction needs Tetrahydrofuran, tert-Butyllithium and Se. The yield is 59 %.

People can use the following data to convert to the molecule structure.
(1)SMILES:Brc1cccc2c1cccc2Br
(2)InChI:InChI=1/C10H6Br2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H
(3)InChIKey:CZYAFTZIQWCKOI-UHFFFAOYAX
(4)Std. InChI:InChI=1S/C10H6Br2/c11-9-5-1-3-7-8(9)4-2-6-10(7)12/h1-6H
(5)Std. InChIKey:CZYAFTZIQWCKOI-UHFFFAOYSA-N

Reach Info
Globally, no enterprise has officially registered the substance REACH.
Other official information: ·ECHA Information Page for CAS: 32449-92-6 EC: 1,5-Dibromonaphthalene ·ECHA C&L Inventory for CAS: CAS: 32449-92-6 EC: 1,5-Dibromonaphthalene
MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

Computational chemical data
  • Molecular Weight:176.12400g/mol
  • Molecular Formula:C15H30BR2
  • Compound Is Canonicalized:True
  • Exact Mass:176.032
  • Monoisotopic Mass:176.032
  • Complexity:202
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:3
  • Hydrogen Bond Acceptor Count:6
  • Topological Polar Surface Area:104A^2
  • Heavy Atom Count:12
  • Defined Atom Stereocenter Count:4
  • 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: AAADccBgOAAAAAAAAAAAAAAAAAAAASAAAAAAAAAAAAAAAAAAAAAAGgAACAAACBSggAIACAAABgAI AAiQiAIAAAAAAAAAAAFAAAABEBYAAAACQAAFIAADAAHKbARAAAAAAAAAAAAAAAAAAAAAAAAAAAAA AA==
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