2-fluoroaniline

• ChemBase编号: 2142
• 分子式: C6H6FN
• 平均质量: 111.1169432
• 单一同位素质量: 111.04842742
• SMILES: Nc1ccccc1F
• Canonical SMILES: Nc1ccccc1F
• InChI: InChI=1S/C6H6FN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
• InChIKey: FTZQXOJYPFINKJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-fluoroaniline
• IUPAC传统名: 2-fluoroaniline
• 别名: 2-氟苯胺; 1-Amino-2-fluorobenzene; 2-Fluoroaniline; 2-Fluoroaniline; 2-Fluoroaniline 99+%; o-FLUOROANILINE

登记号

• CAS号: 348-54-9
• EC号: 206-478-9
• MDL号: MFCD00007642
• Beilstein号: 1524219
• PubChem SID: 24870208; 46507971; 160965596; 24894844
• PubChem CID: 9584

理论计算性质

JChem

• Acid pKa: 19.264065
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 1.2866551
• LogD (pH = 7.4): 1.2870172
• Log P: 1.2870218
• 摩尔折射率: 30.9748 cm^3
• 极化性: 11.1329365 Å^3
• 极化表面积: 26.02 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: 1.26
• LOG S: -0.94
• 溶解度: 1.27e+01 g/l

分子性质

理化性质

• 熔点: -29 °C(lit.); -29°C; -29°C
• 沸点: 171-173°C; 182-183 °C(lit.); 182-183°C
• 闪点: 140 °F; 60 °C; 60°C; 60°C(140°F)
• 密度: 1.151; 1.151 g/mL at 25 °C(lit.); 1.152
• 折射率: 1.542; 1.5420; n20/D 1.544; n20/D 1.544(lit.)
• 疏水性(logP): 1.26 [HANSCH,C ET AL. (1995)]

安全信息

• 保存注意事项: Toxic/Harmful/Irritant/Light Sensitive
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2941; UN2941
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3; III
• 危险公开号: 20/21/22-33-36/38; 22-37/38-41; R:22-36/37/38-48
• 安全公开号: 26-28-36/37; 26-39; S:26-36/37/39-45
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS06; GHS07; GHS08
• GHS警示词: Danger
• GHS危险声明: H226-H302-H315-H318-H335; H331-H302-H312-H315-H319-H226-H373
• GHS警示性声明: P210-P241-P303+P361+P353-P305+P351+P338-P405-P501A; P261-P280-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 2941 6.1/PG 3

产品相关信息

• 纯度: ≥90% (GC); ≥99%; 98%; 99%
• 级别: technical
• 线性分子式: FC6H4NH2

详细说明

MP Biomedicals - 05207907

MP Biomedicals Rare Chemical collection

DrugBank - DB02403

Drug information: experimental

Apollo Scientific Ltd - PC3390

Intermediate for the synthesis of Flurbiprofen, an important NSAID.

Sigma Aldrich - F3401

包装
25, 100, 500 g in glass bottle
Biochem/physiol Actions
The metabolism and excretion of the xenobiotic compound 2-fluoroaniline is important due to human exposure in manufacturing. It is found to be very efficiently metabolized, primarily by 4-hydroxylation with subsequent sulfate or glucuronide formation. N-Acetylation is also observed. At least 80% of the dose is excreted in the urine within 24 hr.1 2-Fluoroaniline exerts its nephrotoxic effect through 4-hyroxylation and subsequent p-benzoquinonimine formation.2

Sigma Aldrich - 46470

Biochem/physiol Actions
The metabolism and excretion of the xenobiotic compound 2-fluoroaniline is important due to human exposure in manufacturing. It is found to be very efficiently metabolized, primarily by 4-hydroxylation with subsequent sulfate or glucuronide formation. N-Acetylation is also observed. At least 80% of the dose is excreted in the urine within 24 hr.1 2-Fluoroaniline exerts its nephrotoxic effect through 4-hyroxylation and subsequent p-benzoquinonimine formation.2