化工社化工社 化学情報印刷レポート · 研究参考用
DL-1-フェニルエチルアミン
DL-1-フェニルエチルアミン · DL-α-メチルベンジルアミン · rac-[(1R*)-1-フェニルエチル]アミン · rac-(1R*)-1-フェニルエタンアミン · rac-[(R*)-1-フェニルエチル]アミン · rac-(R*)-1-フェニルエチルアミン · dl-α-フェニルエチルアミン · rac-(R*)-α-フェニルエタンアミン
識別子と物理属性
| CAS No. | 618-36-0 |
|---|---|
| 分子式 | C8H11N |
| 平均分子量 | 121.18 g/mol |
| 単同位体質量 | 121.08914936 g/mol |
| SMILES | CC(N)c1ccccc1 |
| InChIKey | RQEUFEKYXDPUSK-UHFFFAOYSA-N |
| PubChem CID | 7408 |
| ChEMBL | CHEMBL278059 |
| ChEBI | CHEBI:670 |
| EC No. | 202-706-6 |
| DTXSID | DTXSID40862301 |
| 現地名 | DL-1-フェニルエチルアミン |
化学・物理的性質
| XLogP | 1.2 |
|---|---|
| 極性表面積 | 26 |
| 水素結合供与体数 | 1 |
| 水素結合受容体数 | 1 |
| 回転可能結合数 | 1 |
| 重原子数 | 9 |
| 形式電荷 | 0 |
| 複雑度 | 74 |
| LogP（分配係数） | 1.49 |
| 臭い | MILD AMMONIACAL ODOR |
| 密度 | 0.9535 @ 20 °C/20 °C0.94 g/mL at 25 °C(lit.) |
| Color/Form | WATER-WHITE LIQ |
| 溶解度 | SOL IN MOST ORG SOLVENTS & HYDROCARBONS42 mg/L at 20 °C42g/リットル4.2g/100mL(20℃) |
| 引火点 | 79.4 °C175 °F (79 °C) OC |
| 沸点 | 188.5 °C185 °C756 mm Hg(lit.) |
| 融点 | -65 °C< 25 °C |
| 蒸気密度 | 4.2 (AIR= 1) |
| 蒸気圧 | 0.5 [mmHg]0.5 MM HG @ 20 °C0.7 hPa (20 °C) |
| 屈折率 | INDEX OF REFRACTION: 1.5238 @ 25 °C/DSADTLER REFERENCE NUMBER: 5859 (IR, PRISM)8420 (IR, GRATING)1640 (UV)207 (NMR, VARIAN) /DL-FORM/INDEX OF REFRACTION: 1.5366 @ 20 °Cn20/D 1.526(lit.) |
| Physical Description | LiquidClear liquid with a mild odor of ammonia[HSDB] Colorless liquid[MSDSonline]Solid |
| 貯蔵条件 | Store below +30°C. |
| 外観・状態 | 液体 |
| pKa（酸解離定数） | 9.04±0.10(Predicted) |
| 色 | 無色透明～薄黄色 |
| Merck | 14,6026 |
| BRN | 636127 |
| 誘電率 | 4.4(18℃) |
| 安定性 | 安定していますが、空気中の二酸化炭素を吸収します。不活性環境に保管してください。強力な酸化剤である二酸化炭素とは相容れない。 |
| InChI | 1S/C8H11N/c1-7(9)8-5-3-2-4-6-8/h2-7H,9H2,1H3 |
| InChIKey | RQEUFEKYXDPUSK-UHFFFAOYSA-N |
| SMILES | NC(C)c1ccccc1 |
| LogP（分配係数） | 1.31 at 25℃ |
| CAS データベース | 618-36-0(CAS DataBase Reference) |
| NISTの化学物質情報 | Benzenemethanamine, «alpha»-methyl-, (.+/-.)-(618-36-0) |
| EPAの化学物質情報 | Benzenemethanamine, .alpha.-methyl- (618-36-0) |
化学的特性
liquid
安全性と法規制
| GHS 分類 | DangerH302: Harmful if swallowed [Warning Acute toxicity, oral]H312: Harmful in contact with skin [Warning Acute toxicity, dermal]H314: Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement) |
|---|---|
| 規制情報 | Benzenemethanamine, .alpha.-methyl- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Benzenemethanamine, .alpha.-methyl- 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: 18-09-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/110091-Phenylethylamine: Does not have an individual approval but may be used under an appropriate group standard |
| 火災の可能性 | MODERATE, WHEN EXPOSED TO HEAT OR FLAMECAN REACT WITH OXIDIZING MATERIALS |
| 有害性の概要 | Emergency treatment: Irritants[HSDB] Corrosive to skin and eyes, based on animal studies[CHEMINFO] A corrosive substance that may cause burns[eChemPortal: ESIS] Causes burnsHarmful by ingestion or skin absorptionInhalation may cause corrosive effects to the upper respiratory tract and lungs[Aldrich MSDS] |
| NFPA Hazard Classification | 2 - Materials that, under emergency conditions, can cause temporary incapacitation or residual injury.2 - Materials that must be moderately heated or exposed to relatively high ambient temperatures before ignition can occur. Materials would not under normal conditions form hazardous atmospheres with air, but under high ambient temperatures or under moderate heating could release vapor in sufficient quantities to produce hazardous atmospheres with air.0 - Materials that in themselves are normally stable, even under fire conditions. |
| Hazard Classes and Categories | Acute Tox. 4 (100%)Acute Tox. 4 (99.4%)Skin Corr. 1B (100%) |
用途
使用
Used for synthesis and as an emulsifying agent; used as a resolving agent and chiral intermediate.
一般的な説明
α-Methylbenzylamine is a nitrogen source that is widely used as a representative substrate to study the chemo-enzymatic kinetic resolution of primary amines.
製法・合成法
純化方法
Dissolve the amine in toluene, dry over NaOH and distil; fraction boiling at 187-188o/atm is collected. Store it under N2 to avoid forming the carbamate and urea. Similarly for the S-(-) enantiomer [2627-86-3]. [Ingersoll Org Synth Coll Vol II 503 1943, Robinson & Snyder Org Synth Coll Vol III 717 1955, Beilstein 12 IV 2424, 2425.]