3-bromocyclohex-1-ene

• ChemBase编号: 111735
• 分子式: C6H9Br
• 平均质量: 161.03966
• 单一同位素质量: 159.98876229
• SMILES: BrC1CCCC=C1
• Canonical SMILES: BrC1CCCC=C1
• InChI: InChI=1S/C6H9Br/c7-6-4-2-1-3-5-6/h2,4,6H,1,3,5H2
• InChIKey: AJKDUJRRWLQXHM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-bromocyclohex-1-ene
• IUPAC传统名: 3-bromocyclohex-1-ene
• 别名: 2-环己烯-1-基溴; 3-溴环己烯; 3-BROMOCYCLOHEXENE; 2-Cyclohexen-1-yl bromide; 3-Bromocyclohexene; 2-Cyclohexenyl bromide; 3-bromocyclohex-1-ene

登记号

• CAS号: 1521-51-3
• MDL号: MFCD00013775
• Beilstein号: 635953
• PubChem SID: 24850238; 162097099; 24860144
• PubChem CID: 137057

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.6147664
• LogD (pH = 7.4): 2.6147664
• Log P: 2.6147664
• 摩尔折射率: 36.2726 cm^3
• 极化性: 13.510942 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 沸点: 57-58 °C/12 mmHg(lit.); 64-65°C/15mm
• 闪点: 129.2 °F; 54 °C; 54°C(129°F)
• 密度: 1.4 g/mL at 25 °C(lit.); 1.400
• 折射率: 1.5310; n20/D 1.528(lit.); n20/D 1.535
• 疏水性(logP): 2.843

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 1993; UN1993
• 德国WGK号: 3
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 10-36/37/38
• 安全公开号: 26-36; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS02; GHS07
• GHS警示词: Warning
• GHS危险声明: H226-H315-H319-H335
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1993 3/PG 3
• 保存温度: -20°C; 2-8°C

产品相关信息

• 纯度: ≥90% (GC); 90%; 95%; 95%, stab. with 300-1000ppm Propylene oxide; 95+%; 98%
• 级别: technical; technical grade
• Empirical Formula (Hill Notation): C6H9Br

详细说明

MP Biomedicals - 05220647

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 333549

包装
10, 50, 250 mL in glass bottle

参考文献

• In peptide synthesis, can be used to protect the hydroxyl group of serine and threonine as the cyclohexyl (Chx) ether, by reaction with the sodium alkoxide (generated with NaH), followed by hydrogenation. The group is stable to TFA and 20% piperidine in DMF, but can be cleaved with TfOH in TFA, in the presence of thioanisole as a cation scavenger: J. Chem. Soc., Perkin 1, 1949 (2000). See Appendix 6.