1,6-Dibromohexane

HCID 12368CAS 629-03-8
Substructure searchFind similar structures

Basic information

Standard SMILES
BrCCCCCCBr
InChIKey
SGRHVVLXEBNBDV-UHFFFAOYSA-N
Molecular formula
C6H12Br2
Average molar mass
243.97 g/mol
Monoisotopic mass
241.93057458

Names & identifiers

Preferred name
1,6-Dibromohexane
IUPAC
1,6-dibromohexane
English name
1,6-Dibromohexane
Molecular formula
C6H12Br2
Molecular weight
243.97

Names & synonyms

1,6-Dibromohexane629-03-8Hexamethylene dibromide1,6-Dibromo-n-hexaneHEXANE, 1,6-DIBROMO-1,6-Dibromohexanalpha,omega-Dibromohexane1,6-Dibromohexan [German]DTXSID4044452NSC 7306EINECS 211-067-2BRN 1236322
Show more names
1,6-Dibromhexan6-Dibromohexane1,6-dibromo-hexan1,6-DibromotexaneHexane,1,6-dibromo-1,6-Dibromohexane,98%
Dibromo-1,6 hexaneAI3-11008Hexane, 1,6-dibromoNSC-73067L71Q7Y230DTXCID2024452UNII-7L71Q7Y230EC 211-067-2

Database identifiers

CAS
629-03-8
PubChem CID
12368
DTXSID
DTXSID4044452
ChEMBL
CHEMBL3559826
UNII
7L71Q7Y230
EC Number
211-067-2
Nikkaji
J68.586K

Properties

Computed structural properties

XLogP
3.2
Topological polar surface area
0 Ų
Hydrogen bond donors
0
Hydrogen bond acceptors
0
Rotatable bonds
5
Heavy atoms
8

Experimental & physicochemical properties

Chemical ClassesOther Classes -> Halogenated Aliphatics, Saturated
SpringerMaterials PropertiesDensity
Density1.6025 @25 °C
Boiling Point245.5 °C @760 [mm Hg]
Melting Point-1.2 °C
Physical Description · 2 items

Liquid

Clear brown liquid; [Sigma-Aldrich MSDS]

Physicochemical properties

Melting point
-2 · -2-2.5 °C (lit.)
Boiling point
243 °C · 243 °C (lit.)
Density
1.586 g/mL · 1.586 g/mL at 25 °C (lit.)
vapor pressure
1 hPa · <1 hPa (20 °C)
refractive index
20 · n20/D 1.507(lit.)
Flash point
110 °C · 110 °C

Safety & regulation

GHS classification

GHS Classification · 5 items

This chemical does not meet GHS hazard criteria for 40.9% (52 of 127) of reports.

Danger

H300 (39.4%): Fatal if swallowed [Danger Acute toxicity, oral]

P261, P264, P270, P272, P273, P280, P301+P316, P301+P317, P302+P352, P321, P330, P333+P317, P362+P364, P391, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 127 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Hazard information

Regulatory Information · 4 items

Chemical: Hexane, 1,6-dibromo-

Hexane, 1,6-dibromo- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Hexane, 1,6-dibromo- are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)

Status: Active Update: 15-09-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/5500

1,6-Dibromohexane: Does not have an individual approval but may be used under an appropriate group standard

Hazards Summary · 1 item

A mild skin and eye irritant; Intraperitoneal LD50 (mouse) = 270 mg/kg; [RTECS] May cause skin sensitization; Harmful by ingestion; [ECHA REACH Registrations] A mild skin irritant; May cause skin sensitization; Highly toxic by ingestion; [Sigma-Aldrich MSDS] Search for (629-03-8[EC/RN Number]) AND (dermatitis OR allergic OR sensitizer OR sensitization): no results; [PubMed] See 1,3-Dibromopropane, 1,4-Dibromobutane, 1,5-Dibromopentane, and 1,8-Dibromooctane.

Hazard Classes and CategoriesAcute Tox. 2 (39.4%)

Safety & protection

Protective Action Criteria (PAC) · 3 items

6.0 [mg/m3]

66 [mg/m3]

400 [mg/m3]

Safety data

PPE
Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter
wgk
3
tsca
TSCA listed
rtecs
MO1515000
ridadr
UN 2810 6.1/PG 3
hs_code
29033036

Chemistry & industry

Uses & manufacturing

UsesUsed to make fine chemicals; [ECHA REACH Registrations]
U.S. Production2023: 75,000 - <500,000 lb
Industry UsesProcessing aids not otherwise specified
General Manufacturing Information · 2 items

All Other Basic Organic Chemical Manufacturing

Hexane, 1,6-dibromo-: ACTIVE

Applications · 2 items

Uses1,6-Dibromohexane is used as a reagent in the synthesis of novel benzo[b]xanthone derivatives which have a potential antitumor activity. It is also used as a cross-linker for the cross-linking of glycuronans.

Uses1,6-Dibromohexane is generally used to introduce C6 spacer in the molecular architecture. Some of the examples are:Synthesis of solvent processable and conductive polyfluorene ionomers for alkaline fuel cell applications.Synthesis of cross-linkable regioregular poly(3-(5-hexenyl)thiophene) (P3HNT) for stabilizing the film morphology in polymer photovoltaic cells.Synthesis of pyrrolo-tetrathiafulvalene molecular bridge (6PTTF6) to study redox switching behavior of single molecules.Synthesis of water-soluble thermoresponsive polylactides.

Preparation methods

Preparation1,6-Dibromohexane is synthesized from hexanediol by bromination.

Upstream & downstream products

Suppliers50 total

国药集团化学试剂有限公司86-21-63210123 · [email protected]
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
衢州润东化工有限公司0570-8789886 18892685668 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]

Related reactions

540 records
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Linked notes

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