Huagongshe화공사 화학 정보 인쇄 보고서 · 연구 참고용
페닐에틸아민
(+/-)-알파-메틸벤질아민 · 페닐에틸아민 · 페닐에틸아민(RS),(+/-)-알파-메틸벤질아민 · (+/-)-알파-메틸벤질아민((+/-)-ALPHA-METHYLBENZYLAMINE) · 알파-메틸벤질아민 · 1-Phenylethanamine · α-Methylbenzylamine · ALPHA-METHYLBENZYLAMINE
식별자 및 물리적 특성
| CAS No. | 618-36-0 |
|---|---|
| 분자식 | C8H11N |
| 평균 분자량 | 121.18 g/mol |
| 단동위원소 질량 | 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 |
| 현지명 | 페닐에틸아민 |
화학 및 물리적 성질
| XLogP | 1.2 |
|---|---|
| 극성 표면적 | 26 |
| 수소 결합 공여자 수 | 1 |
| 수소 결합 수용자 수 | 1 |
| 회전 가능 결합 수 | 1 |
| 무거운 원자 수 | 9 |
| 형식 전하 | 0 |
| 복잡도 | 74 |
| LogP(분배 계수) | 1.49 |
| 냄새 | MILD AMMONIACAL ODOR |
| 밀도 | 0.9535 @ 20 °C/20 °C0.94 g/mL at 25 °C(lit.) |
| Color/Form | WATER-WHITE LIQ |
| 용해도 | SOL IN MOST ORG SOLVENTS & HYDROCARBONS42 mg/L at 20 °C42g/L |
| 인화점 | 79.4 °C175 °F (79 °C) OC |
| 끓는 점 | 188.5 °C185 °C756 mm Hg(lit.) |
| 녹는점 | -65 °C< 25 °C |
| 증기 밀도 | 4.2 (AIR= 1) |
| 증기압 | 0.5 [mmHg]0.5 MM HG @ 20 °C0.7 hPa (20 °C) |
| 굴절률 | 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 |
| 저장 조건 | Store below +30°C. |
| 물리적 상태 | 액체 |
| pKa(산도 계수) | 9.04±0.10(Predicted) |
| 색상 | 무색투명~연황색 |
| 용해도 | 4.2g/100mL(20℃) |
| Merck | 14,6026 |
| BRN | 636127 |
| 유전율 | 4.4(18℃) |
| 안정성 | 안정적이지만 공기 중 이산화탄소를 흡수합니다. 불활성 분위기에서 보관하십시오. 강한 산화제, 이산화탄소와 호환되지 않습니다. |
| 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(분배 계수) | 1.31 at 25℃ |
| NIST | Benzenemethanamine, «alpha»-methyl-, (.+/-.)-(618-36-0) |
| EPA | Benzenemethanamine, .alpha.-methyl- (618-36-0) |
화학적 성질
liquid
안전 및 규제
| GHS 분류 | 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) |
|---|---|
| 규제 정보 | 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 |
| 화재 가능성 | MODERATE, WHEN EXPOSED TO HEAT OR FLAMECAN REACT WITH OXIDIZING MATERIALS |
| 유해성 요약 | 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%)Eye Dam. 1 (67.7%)Acute toxicity - category 4Skin corrosion - category 1BFlammable liquids - Category 4Acute toxicity (Oral) - Category 4Acute toxicity (Dermal) - Category 4Acute Tox. 4 * |
| 소화 절차 | ALCOHOL FOAM, CARBON DIOXIDE, DRY CHEMICAL |
| 상호 작용 | LINOLEIC ACID MIXED WITH ALPHA-METHYL BENZYLAMINE IN A 1:1 MOLAR RATIO & FED TO RATS, ON A HIGH CHOLESTEROL DIET, @ 0.2% OF THE DIET HAD NO EFFECT ON PLASMA & LIVER LIPID LEVELS. |
| 유해 작용 | Dermatotoxin - Skin burns.Toxic Pneumonitis - Inflammation of the lungs induced by inhalation of metal fumes or toxic gases and vapors. |
| Non-Human Toxicity Excerpts | BENZYLAMINES WITH SUBSTITUENTS SUCH AS METHYL ATTACHED TO RING & WITH SUBSTITUENTS SUCH AS METHYL & ETHYL ATTACHED TO ALPHA-CARBON WERE EFFECTIVE IN INHIBITING PHENETHANOLAMINE N-METHYL TRANSFERASE IN N-METHYLATION OF NOREPINEPHRINE TO FORM EPINEPHRINE.BETA-PHENYLETHYLAMINE-HCL GAVE 1ST-ORDER INHIBITION OF SODIUM ION-DEPENDENT GLYCINE ENTRY INTO PIGEON ERYTHROCYTES. ION RATHER THAN FREE AMINE WAS THE INHIBITOR. ALPHA-PHENETHYLAMINE-HCL WAS EFFECTIVE INHIBITOR ALSO.IN RATS IV INJECTION OF 0.5-5 MG/KG HAD A PRESSOR EFFECT WHEREAS 10 MG/KG CAUSED A TEMPORARY DEPRESSOR EFFECT & INHIBITION OF RESP. DECR IN HEART BEAT IN DOGS & INHIBITION OF RESP IN RATS WERE OBSERVED ONLY WHEN LARGE DOSE (10-20 MG/KG) WAS ADMIN. |
| 수질 위해 등급(WGK) | 1 |
| TSCA 등재 상태 | TSCA listed |
| RTECS 번호 | DP5775000 |
| 운송 번호(UN) | UN 2735 8/PG 2 |
| 관세 코드 | 29214980 |
| 위험 문구(R) | 21/22-34 |
| 위험 표시 | C |
| 안전 문구(S) | 26-28-36/37/39-45-28A |
| 포장분류 | III |
| 위험 등급 | 8Acute Tox. 4 DermalAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B |
| 기존화학 물질 | KE-23508 |
| F 고인화성물질 | 10-23 |
| 자연 발화 온도 | 355 °C |
| 저장 분류 | 8A - Combustible, corrosive hazardous materials |
용도
용도
Used for synthesis and as an emulsifying agent; used as a resolving agent and chiral intermediate.
일반 설명
α-Methylbenzylamine is a nitrogen source that is widely used as a representative substrate to study the chemo-enzymatic kinetic resolution of primary amines.