기본 정보
- 표준 SMILES
CC(N)c1ccccc1- InChIKey
RQEUFEKYXDPUSK-UHFFFAOYSA-N- 분자식
- C8H11N
- 평균 분자량
- 121.18 g/mol
- 단동위원소 질량
- 121.08914936
이름 및 식별자
- 우선 이름
- 1-Phenethylamine
- IUPAC
- 1-phenylethanamine
- 현지명
- 페닐에틸아민
- 영어명
- DL-alpha-Methylbenzylamine
- 분자식
- C8H11N
- 분자량
- 121.18
이름 및 동의어
이름 더 보기
데이터베이스 식별자
- CAS
618-36-0、98-84-0- PubChem CID
- 7408
- DTXSID
DTXSID40862301- ChEMBL
CHEMBL278059- ChEBI
CHEBI:670- UNII
- HZ9DM6B2MT
- EC Number
- 202-706-6、210-545-8
- Nikkaji
- J66.056F
물성
구조 계산 물성
- XLogP
- 1.2
- 극성 표면적
- 26 Ų
- 수소 결합 공여자 수
- 1
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 1
- 무거운 원자 수
- 9
- 형식 전하
- 0
- 복잡도
- 74
실험 및 물리화학적 성질
Solubility
SOL IN MOST ORG SOLVENTS & HYDROCARBONS
42 mg/L at 20 °C
Flash Point
79.4 °C
175 °F (79 °C) OC
Melting Point
-65 °C
< 25 °C
Vapor Pressure
0.5 [mmHg]
0.5 MM HG @ 20 °C
Refractive Index
INDEX OF REFRACTION: 1.5238 @ 25 °C/D; SADTLER REFERENCE NUMBER: 5859 (IR, PRISM); 8420 (IR, GRATING); 1640 (UV); 207 (NMR, VARIAN) /DL-FORM/
INDEX OF REFRACTION: 1.5366 @ 20 °C
Physical Description
Liquid
Clear liquid with a mild odor of ammonia; [HSDB] Colorless liquid; [MSDSonline]
Solid
물리화학적 성질
- 녹는점
- -65 °C · -65 °C
- 끓는 점
- 185 °C756 · 185 °C756 mm Hg(lit.)
- 밀도
- 0.94 g/mL · 0.94 g/mL at 25 °C(lit.)
- 증기압
- 0.7 hPa · 0.7 hPa (20 °C)
- 굴절률
- 20 · n20/D 1.526(lit.)
- 인화점
- 175 °F · 175 °F
- 저장 조건
- 30 °C · Store below +30°C.
- 용해도
- 42 g/L · 42g/L
- 물리적 상태
- 액체
- 산도 계수 (pKa)
- 9.04 · 9.04±0.10(Predicted)
- 색상
- 무색투명~연황색
- 수용성
- 4.2 g/100mL · 4.2g/100mL(20℃)
- Merck
- 14 · 14,6026
- BRN
- 636127 · 636127
- Dielectric constant
- 4.4 · 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
- 1.31 at · 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
GHS Classification
Danger
H302: 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)
Danger
유해성 정보
Regulatory Information
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/11009
1-Phenylethylamine: Does not have an individual approval but may be used under an appropriate group standard
Hazards Summary
Emergency treatment: Irritants; [HSDB] Corrosive to skin and eyes, based on animal studies; [CHEMINFO] A corrosive substance that may cause burns; [eChemPortal: ESIS] Causes burns; Harmful by ingestion or skin absorption; Inhalation 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 4;Acute toxicity - category 4;Skin corrosion - category 1B
Flammable liquids - Category 4;Acute toxicity (Oral) - Category 4;Acute toxicity (Dermal) - Category 4
Acute Tox. 4 *;Acute Tox. 4 *;Skin Corr. 1B
Acute Tox. 4 *;Acute Tox. 4 *;Skin Corr. 1B
안전 및 보호
독성 정보
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.
규제 정보
Regulatory Information
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/11009
1-Phenylethylamine: Does not have an individual approval but may be used under an appropriate group standard
안전 데이터
- wgk
- 1
- tsca
- TSCA listed
- rtecs
- DP5775000
- ridadr
- UN 2735 8/PG 2
- HS 번호
- 29214980
- risk_code
- 21/22-34
- hazard_code
- C
- safety_code
- 26-28-36/37/39-45-28A
- 포장분류
- III
- 위험 등급
- 8
- 기존화학 물질
- KE-23508
- F 고인화성물질
- 10-23
- 자연 발화 온도
- 355 °C
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
- 스토리지 클래스
- 8A - Combustible, corrosive hazardous materials
화학 및 산업
약리 정보
용도 및 제조
Uses
Used for synthesis and as an emulsifying agent; [Hawley] Used as a resolving agent and chiral intermediate; [Merck Index]
SYNTHESIS; EMULSIFYING AGENT
General Manufacturing Information
All Other Basic Organic Chemical Manufacturing
Benzenemethanamine, .alpha.-methyl-: ACTIVE
응용 분야
용도Used for synthesis and as an emulsifying agent; used as a resolving agent and chiral intermediate.
일반 설명α-Methylbenzylamine is a nitrogen source that is widely used as a representative substrate to study the chemo-enzymatic kinetic resolution of primary amines.
상·하류 제품 정보
상류 원료
하류 제품
공급사39 곳
추가 설명
정의ChEBI: A phenylethylamine that is ethylamine substituted by a phenyl group at position 1.
관련 반응
연결된 노트
불러오는 중…