4-tert-butylphenol

• ChemBase编号: 70565
• 分子式: C10H14O
• 平均质量: 150.21756
• 单一同位素质量: 150.10446507
• SMILES: c1(ccc(cc1)C(C)(C)C)O
• Canonical SMILES: CC(c1ccc(cc1)O)(C)C
• InChI: InChI=1S/C10H14O/c1-10(2,3)8-4-6-9(11)7-5-8/h4-7,11H,1-3H3
• InChIKey: QHPQWRBYOIRBIT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-tert-butylphenol
• IUPAC传统名: 4-tert-butylphenol
• 别名: 4-叔丁基苯酚; 4-(tert-Butyl)phenol; p-sec-BUTYLPHENOL; 4-tert-Butylphenol; 4-Tert-butylphenol; Terbutol

登记号

• CAS号: 98-54-4
• EC号: 202-679-0
• MDL号: MFCD00002367
• Beilstein号: 1817334
• 默克索引号: 141585
• PubChem SID: 24873390; 24892165; 24901936; 162036280; 24866665
• PubChem CID: 7393
• FEMA编号: 3918
• Flavis Number: 4.064

理论计算性质

• Acid pKa: 10.244785
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 3.214729
• LogD (pH = 7.4): 3.21412
• Log P: 3.2147367
• 摩尔折射率: 46.7048 cm^3
• 极化性: 18.239845 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 100°C; 96-101 °C; 96-101 °C(lit.); 97-101°C; 98-101 °C
• 沸点: 236-238 °C(lit.); 236-238°C; 237°C
• 闪点: 113 °C; 113°C(235°F); 235.4 °F
• 密度: 0.908; 0.908 g/mL at 25 °C(lit.)
• 蒸汽压: 1 mmHg ( 70 °C)

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: SJ8925000
• 欧盟危险性物质标志: 环境危害性(Nature polluting) (N); 剧毒(Highly toxic) (T+); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3077; UN3077
• 德国WGK号: 2
• 联合国危险货物等级: 9
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 37/38-41-43-51/53; 37-41-51/53; R:28-36/37/38
• 安全公开号: 24-26-37/39-61; 26-39-61; S:28-29-36/37/39-45
• TSCA收录: false; 是
• GHS危险品标识: GHS05; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H315-H318-H335-H411; H318-H315-H317-H335-H303-H313-H401-H411
• GHS警示性声明: P261-P273-P280-P305 + P351 + P338; P280H-P262-P273-P305+P351+P338-P337+P313
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

药理学性质

• 相关基因信息: mouse ... Esr1(13982)rat ... Ar(24208)
• 过敏源: no known allergens

产品相关信息

• 纯度: ≥97.0% (GC); ≥99%; ≥99.0% (GC); 95+%; 98%; 99%
• 级别: analytical standard; puriss.; purum
• 包装: ampule of 1000 mg
• 提纯方法: sublimation
• 线性分子式: (CH3)3CC6H4OH

详细说明

MP Biomedicals - 05208779

MP Biomedicals Rare Chemical collection

Sigma Aldrich - W391808

包装
1 kg in poly bottle
1 sample in glass bottle
9, 20 kg in fiber drum

Sigma Aldrich - B99901

包装
1 kg in poly bottle
100 g in poly bottle
5 g in glass bottle

Sigma Aldrich - 425761

包装
5 g in glass bottle

参考文献

• The acid-catalyzed removal of t-butyl groups from phenols (reverse Friedel-Crafts reaction), can be brought about without the need for t-butyl acceptors by using aluminum chloride as catalyst in dichloromethane at ambient temperature: Synth. Commun., 18, 1783 (1988).