基本情報
- 標準SMILES
BrCCCCCCBr- InChIKey
SGRHVVLXEBNBDV-UHFFFAOYSA-N- 分子式
- C6H12Br2
- 平均分子量
- 243.97 g/mol
- 単同位体質量
- 241.93057458
名称と識別子
- 優先名称
- 1,6-Dibromohexane
- IUPAC
- 1,6-dibromohexane
- 現地名
- 1,6-ジブロモヘキサン
- 英語名
- 1,6-Dibromohexane
- 分子式
- C6H12Br2
- 分子量
- 243.97
名称と別名
名称をさらに表示
データベース識別子
- CAS
629-03-8- PubChem CID
- 12368
- DTXSID
DTXSID4044452- ChEMBL
CHEMBL3559826- UNII
- 7L71Q7Y230
- EC Number
- 211-067-2
- Nikkaji
- J68.586K
物性
構造計算による物性
- XLogP
- 3.2
- 極性表面積
- 0 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 0
- 回転可能結合数
- 5
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 31.5
実験および物理化学的性質
Physical Description
Liquid
Clear brown liquid; [Sigma-Aldrich MSDS]
物理化学的性質
- 融点
- -2 · -2-2.5 °C (lit.)
- 沸点
- 243 °C · 243 °C (lit.)
- 比重(密度)
- 1.586 g/mL · 1.586 g/mL at 25 °C (lit.)
- 蒸気圧
- 1 hPa · <1 hPa (20 °C)
- 屈折率
- 20 · n20/D 1.507(lit.)
- 闪点
- 110 °C · 110 °C
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- soluble in Chloroform, Ethyl Acetate
- 外見
- 液体
- 色
- 無色~茶黄色
- 水溶解度
- 不溶性
- BRN
- 1236322 · 1236322
- Dielectric constant
- 8.89 · 8.8900000000000006
- 安定性
- 安定。強力な酸化剤とは相容れない。
- InChI
- 1S/C6H12Br2/c7-5-3-1-2-4-6-8/h1-6H2
- InChIKey
- SGRHVVLXEBNBDV-UHFFFAOYSA-N
- SMILES
- BrCCCCCCBr
- CAS データベース
- 629 · 629-03-8(CAS DataBase Reference)
- NISTの化学物質情報
- 1 · Hexane, 1,6-dibromo-(629-03-8)
- EPAの化学物質情報
- 1 · Hexane, 1,6-dibromo- (629-03-8)
化学的性質
化学的特性colourless or pale yellow liquid. soluble in ethanol, ether, benzene and chloroform, insoluble in water. It is used in the synthesis of the hypotensive drug hexamethonium bromide.
安全と法規制
GHS分類
GHS Classification
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.
危険有害性情報
Regulatory Information
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
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.
安全と保護具
Protective Action Criteria (PAC)
6.0 [mg/m3]
66 [mg/m3]
400 [mg/m3]
安全データ
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MO1515000
- ridadr
- UN 2810 6.1/PG 3
- 毒性
- LD50 orally in Rabbit: 1800 mg/kg LD50 dermal Rabbit > 2000 mg/kg
- hs_code
- 29033036
- risk_code
- 25-51/53-43
- 消防法
- 危-4-3-III
- hazard_code
- T,N,C
- safety_code
- 36-45-61-36/37
- hazard_class
- 9
- packing_group
- III
- Hazard Classifications
- Acute Tox. 4 OralAquatic Chronic 2Skin Sens. 1
- ストレージクラス
- 10 - Combustible liquids
化学と産業
用途と製造
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Hexane, 1,6-dibromo-: ACTIVE
応用分野
用途有機合成原料(医薬、農薬)。
使用1,6-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.
調製方法
製造方法1,6-Dibromohexane is synthesized from hexanediol by bromination.
上流・下流製品情報
上流原料
下流製品
サプライヤー50 社
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