1H-indene

• ChemBase编号: 2528
• 分子式: C9H8
• 平均质量: 116.15982
• 单一同位素质量: 116.06260026
• SMILES: C1C=Cc2ccccc12
• Canonical SMILES: c1ccc2c(c1)C=CC2
• InChI: InChI=1S/C9H8/c1-2-5-9-7-3-6-8(9)4-1/h1-6H,7H2
• InChIKey: YBYIRNPNPLQARY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indene
• IUPAC传统名: indene
• 别名: 茚; 1H-茚; INDENE, REAGENT GRADE; Indene; Indene; benzocyclopentadiene; 1H-indene; 1H-Indene

登记号

• CAS号: 95-13-6
• EC号: 202-393-6
• MDL号: MFCD00003777
• Beilstein号: 635873
• 默克索引号: 144939
• PubChem SID: 46508660; 24851616; 24850253; 160965978; 24896009
• PubChem CID: 7219
• CHEBI ID: 41921
• CHEMBL: 192812
• Chemspider ID: 6949
• DrugBank ID: DB02815
• KEGG ID: C11565
• 维基百科标题: Indene

理论计算性质

JChem

• Acid pKa: 19.113165
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.7017097
• LogD (pH = 7.4): 2.7017097
• Log P: 2.7017097
• 摩尔折射率: 40.0558 cm^3
• 极化性: 15.038331 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

ALOGPS 2.1

• Log P: 3.04
• LOG S: -3.08
• 溶解度: 9.68e-02 g/l

分子性质

理化性质

• 熔点: -1.8°C; -3 - -2°C; -5--3 °C(lit.); ca -2°C
• 沸点: 181-182 °C(lit.); 181-182°C; 182°C
• 闪点: 136.4 °F; 58 °C; 58°C(136°F)
• 密度: 0.996; 0.996 g/ml; 0.996 g/mL at 25 °C(lit.)
• 折射率: 1.5700; 1.5750; n20/D 1.569; n20/D 1.576; n20/D 1.595(lit.)
• 疏水性(logP): 2.851; 2.92 [HANSCH,C ET AL. (1995)]
• pKa: 20.1 (in DMSO)

安全信息

• 保存注意事项: Light Sensitive
• RTECS编号: NK8225000
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T); X; 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 3295; UN3295
• 德国WGK号: 1
• 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: 10-65; 20-65; 36/37/38; R:10-45; R:45
• 安全公开号: 23-24/25-62; 23-62; 26-37; S:16-28-36/37/39-45-53; S:28-36/37/39-45-53
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H304; H304-H226-H332
• GHS警示性声明: P210-P241-P301+P310-P303+P361+P353-P405-P501A; P301 + P310-P331
• 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 3295 3/PG 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90%; ≥90% (GC); ≥99%; 90+%, stab. with 0.01% 4-tert-butylcatechol; 95%; 97%; 98%
• 级别: analytical standard, for environmental analysis; REAGENT; technical; technical grade
• 其他组分: 50-100 ppm tert-butylcatechol as stabilizer
• Empirical Formula (Hill Notation): C9H8

详细说明

MP Biomedicals - 05210759

MP Biomedicals Rare Chemical collection

MP Biomedicals - 05203295

MP Biomedicals Rare Chemical collection

DrugBank - DB02815

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - 168769

包装
5, 25 g in glass bottle

Sigma Aldrich - 193828

包装
1, 5, 25 g in glass bottle

Sigma Aldrich - I2800

包装
1 L in glass bottle
250 mL in glass bottle

Sigma Aldrich - 56930

General description
可能含有 1-2% 苯甲腈