HuagongsheHuagongshe Chemistry Print Report · For research reference only
1,4-Dibromobutane
DBB · 1,4-Dibrombutan · 4-DibroMobutane · 1,4-dibromo-butan · 1,4-DIBROMOBUTANE pure · BrCH2CH2CH2CH2Br · 1,4-dibrombutane · 1,4-DIBROMOBUTANE
Identifiers & Physical Properties
| CAS No. | 110-52-1 |
|---|---|
| Molecular formula | C4H8Br2 |
| Average molar mass | 215.91 g/mol |
| Monoisotopic mass | 213.89927446 g/mol |
| SMILES | BrCCCCBr |
| InChIKey | ULTHEAFYOOPTTB-UHFFFAOYSA-N |
| PubChem CID | 8056 |
| ChEMBL | CHEMBL3185714 |
| EC No. | 203-775-5 |
| DTXSID | DTXSID5044364 |
Chemical & Physical Properties
| XLogP | 2.5 |
|---|---|
| Topological polar surface area | 0 |
| Hydrogen bond donors | 0 |
| Hydrogen bond acceptors | 0 |
| Rotatable bonds | 3 |
| Heavy atoms | 6 |
| Formal charge | 0 |
| Complexity | 17.5 |
| Chemical classes | Other Classes -> Halogenated Aliphatics, Saturated |
| SpringerMaterials Properties | Schoenflies notation |
| Physical Description | Colorless or pale yellow liquid[Alfa Aesar MSDS] |
| Melting point | -20 °C (lit.) |
| Boiling point | 63-65 °C/6 mmHg (lit.) |
| Density | 1.808 g/mL at 25 °C (lit.) |
| Vapor pressure | 1.63 hPa (25 °C) |
| Refractive index | n20/D 1.519(lit.) |
| Flash point | >230 °F |
| Storage conditions | Store below +30°C. |
| Solubility | 0.35g/limmiscible |
| Physical state | Liquid |
| Color | Clear colorless to light yellow-brownish |
| Relative density, gas (air=1) | 1.808 g/cm3 at 25 °C |
| BRN | 1071199 |
| Henry's law constant | 1.7×10-2 mol/(m3Pa) at 25℃, Albanese et al. (1987) |
| Dielectric constant | 5.7(20℃) |
| Stability | Stable. Combustible. Incompatible with strong oxidizing agents, strong bases. |
| InChI | 1S/C4H8Br2/c5-3-1-2-4-6/h1-4H2 |
| InChIKey | ULTHEAFYOOPTTB-UHFFFAOYSA-N |
| SMILES | BrCCCCBr |
| LogP (partition coefficient) | 3.231 at 25℃ |
| CAS DataBase Reference | 110-52-1(CAS DataBase Reference) |
| FDA UNII | G49PHR6JFU |
| NIST Chemistry Reference | Butane, 1,4-dibromo-(110-52-1) |
| EPA Substance Registry System | Butane, 1,4-dibromo- (110-52-1) |
| UNSPSC Code | 12352101 |
| NACRES | NA.22 |
| GHS pictogram | GHS07 |
| Signal word | Warning |
| GHS hazard statements | H315-H319 |
| GHS precautionary statements | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313 |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Hazard symbols | T,Xi,C |
| Risk statements (R) | 25-37/38-41-36/37/38 |
| Safety statements (S) | 26-39-45-37/39 |
| UN transport number | UN 2810 6.1/PG 3 |
| Water hazard class (WGK) | 2 |
| RTECS number | EJ7565000 |
| TSCA inventory status | TSCA listed |
| Hazard class | 6.1(b)Eye Irrit. 2Skin Irrit. 2 |
| Packing group | III |
| Customs code | 29033036 |
| Storage class | 10 - Combustible liquids |
| REACH registrations | Active |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
Safety & Regulations
| GHS classification | DangerH301 (76.8%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P273, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P305+P354+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 69 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Not Classified |
|---|---|
| Regulatory information | Chemical: Butane, 1,4-dibromo-Status: Active Update: 27-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/198841,4-Dibromobutane: Does not have an individual approval but may be used under an appropriate group standard |
| Hazards summary | Intraperitoneal LD50 (mouse) = 300 mg/kg[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] See 2-Bromobutane and 1-Bromobutane. |
| Hazard Classes and Categories | Acute Tox. 3 (76.8%) |
| Personal protective equipment (PPE) | Eyeshields, Faceshields, Gloves, type ABEK (EN14387) respirator filter |
| Water hazard class (WGK) | 2 |
| TSCA inventory status | TSCA listed |
| RTECS number | EJ7565000 |
| UN transport number | UN 2810 6.1/PG 3 |
| Customs code | 29033036 |
| Risk statements (R) | 25-37/38-41-36/37/38 |
| Signal word | Warning |
| GHS pictogram | GHS07 |
| Hazard symbols | T,Xi,C |
| Safety statements (S) | 26-39-45-37/39 |
| Hazard class | 6.1(b)Eye Irrit. 2Skin Irrit. 2 |
| Storage class | 10 - Combustible liquids |
| Packing group | III |
| GHS hazard statements | H315-H319 |
| Limited quantities | 5.0 L (1.3 gallons) (liquid) or 5.0 kg (11 lbs) (solid) |
| Excepted quantities | Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L) |
| REACH registrations | Active |
| GHS precautionary statements | P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313 |
Applications & Uses
Uses
1,4-Dibromo butane was used to investigate the metabolism of two halopropanes: 1,3-dichloropropane and 2,2-dichloropropane. It was used as reagent during the synthesis of diazadioxa oxovanadium(IV) macrocyclic complexes.
Uses
1,4-Dibromobutane is used as an intermediate involved in the synthesis of active pharmaceutical ingredient and other organic compounds. It is also used in the investigation of metabolism of two halopropanes such as 1,3-dichloropropane and 2,2-dichloropropane. Further, it acts as a reagent to prepare diazadioxa oxovanadium(IV) macrocyclic complexes.
General Description
1,4-Dibromobutane reaction with atactic poly(2-vinylpyridine) leads to the formation of long-range 3D molecular ordering in polymer chains.