Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
부틸파바
부틸파바 · 부틸4-아미노벤조에이트 · BUTAMBEN · butylaminobenzoate · Butyl aminobenzoate · Butesin · Butsein · BUTOFORM
식별자 및 물리적 특성
| CAS No. | 94-25-7 |
|---|---|
| 분자식 | C11H15NO2 |
| 평균 분자량 | 193.24 g/mol |
| 단동위원소 질량 | 193.11027872 g/mol |
| SMILES | CCCCOC(=O)c1ccc(N)cc1 |
| InChIKey | IUWVALYLNVXWKX-UHFFFAOYSA-N |
| PubChem CID | 2482 |
| ChEMBL | CHEMBL127516 |
| ChEBI | CHEBI:3231 |
| EC No. | 202-317-1 |
| DTXSID | DTXSID7022417 |
| 현지명 | 부틸파바 |
화학 및 물리적 성질
| XLogP | 2.9 |
|---|---|
| 극성 표면적 | 52.3 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 3 |
| 회전 가능 결합 수 | 5 |
| 무거운 원자 수 | 14 |
| 형식 전하 | 0 |
| 복잡도 | 174 |
| 물질 분류 | Other Uses -> Sunscreens |
| 의약품 | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Fusion temperature |
| LogP(분배 계수) | log Kow= 2.873.05 |
| 냄새 | Odorless |
| 맛 | Tasteless |
| Color/Form | Crystals from alcWhite powderWhite, amorphous powder |
| 용해도 | Insoluble (NTP, 1992)1 g dissolves in about 7 liters waterSol in dil acids, alc, chloroform, ether, and fatty oils.Soluble in dilute acids, alcohol, chloroform, ether, and fatty oils.Soluble in thanol, ethyl ether, and benzene.클로로포름(약간 용해됨), 메탄올(약간 용해됨) |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| 끓는 점 | 343 to 345 °F at 8 mmHg (NTP, 1992)173-174 °C @ 8 mm Hg174 °C8 mm Hg(lit.) |
| Decomposition | When heated to decomposition it emits toxic fumes such as niroxides. |
| 녹는점 | 136 °F (NTP, 1992)58 °C57-58 °C(lit.) |
| 밀도 | 1.0945 (rough estimate) |
| 굴절률 | 1.5480 (estimate) |
| 저장 조건 | Keep in dark place,Inert atmosphere,Room temperature |
| 물리적 상태 | 고체 |
| pKa(산도 계수) | pKa 5.38 (Uncertain) |
| 색상 | 하얀색 |
| 용해도 | 물에 아주 약간 용해됩니다. |
| Merck | 14,1512 |
| BRN | 1211465 |
| 주요 응용 | 의약품(소분자) |
| 화장품 원료 기능 | 자외선 흡수제 |
| InChI | 1S/C11H15NO2/c1-2-3-8-14-11(13)9-4-6-10(12)7-5-9/h4-7H,2-3,8,12H2,1H3 |
| InChIKey | IUWVALYLNVXWKX-UHFFFAOYSA-N |
| SMILES | CCCCOC(=O)c1ccc(N)cc1 |
| LogP(분배 계수) | 2.870 |
| NIST | Butamben(94-25-7) |
| EPA | Butyl p-aminobenzoate (94-25-7) |
화학적 성질
It is a solid at room temperature, with a melting point of 58°C and a boiling point of 173.4°C (at 8mmHg). Butyl p-aminobenzoate is insoluble in water.
안전 및 규제
| GHS 분류 | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| 규제 정보 | Benzoic acid, 4-amino-, butyl ester: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| 기타 안전 정보 | IMAP assessments - Benzoic acid, 4-amino-, butyl ester: Human health tier I assessment |
| 화재 위험 | Flash point data for this chemical are not available. It is probably combustible. (NTP, 1992) |
| 화재 가능성 | Combustible when exposed to heat or flame. |
| 건강 유해성 | SYMPTOMS: Symptoms of exposure to this compound may include sensitivity dermatitis, nausea, vomiting and methemoglobinemia. |
| 유해성 요약 | May cause tissue necrosis after injection, possible due to precipitation of crystals[HSDB] May cause methemoglobinemia and skin sensitization[CAMEO] An irritantMay cause skin sensitization[MSDSonline] |
| FDA 요건 | Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended21 U.S.C. 321-392). |
| 반응성 그룹 | Esters, Sulfate Esters, Phosphate Esters, Thiophosphate Esters, and Borate Esters |
| Reactivity Profile | N-BUTYL-P-AMINOBENZOATE is an aminophenyl ester derivative. Amines are chemical bases. They neutralize acids to form salts plus water. These acid-base reactions are exothermic. The amount of heat that is evolved per mole of amine in a neutralization is largely independent of the strength of the amine as a base. Amines may be incompatible with isocyanates, halogenated organics, peroxides, phenols (acidic), epoxides, anhydrides, and acid halides. Flammable gaseous hydrogen is generated by amines in combination with strong reducing agents, such as hydrides. Esters react with acids to liberate heat along with alcohols and acids. Strong oxidizing acids may cause a vigorous reaction that is sufficiently exothermic to ignite the reaction products. Heat is also generated by the interaction of esters with caustic solutions. Flammable hydrogen is generated by mixing esters with alkali metals and hydrides. |
용도
용도
n-Butyl 4-aminobenzoate is used as pharmaceutical intermediate.
일반 설명
Yellow powder. Insoluble in water.
제조 및 합성 방법
생산 방법
Butyl p-aminobenzoate is manufactured via esterification of p-nitrobenzoic acid with n-butyl alcohol, followed by the reduction of the nitro group to an amino group.