기본 정보
- CAS
2057-49-0- 표준 SMILES
c1ccc(CCCc2ccncc2)cc1- InChIKey
AQIIVEISJBBUCR-UHFFFAOYSA-N- 분자식
- C14H15N
- 평균 분자량
- 197.27 g/mol
- 단동위원소 질량
- 197.12044948
개요
structure in first source
이름 및 식별자
- 우선 이름
- 4-(3-Phenylpropyl)pyridine
- IUPAC
- 4-(3-phenylpropyl)pyridine
- 영어명
- 4-(3-Phenylpropyl)pyridine
- 분자식
- C14H15N
- 분자량
- 197.28
이름 및 동의어
4-(3-Phenylpropyl)pyridine2057-49-0Pyridine, 4-(3-phenylpropyl)-DTXSID5044869YW9Q68EK6BDTXCID3024869RefChem:97168(4-(3-phenylpropyl)pyridine)218-159-14-PhenylpropylpyridineMFCD000474581-(4-Pyridyl)-3-phenylpropane
이름 더 보기
4PPPY4-PHENYL PROPYL PYRIDINE4-(3-phenylpropyl)-pyridin4-(3-Phenylpropyl)pyridine>4-(3-Phenylpropyl)pyridine,97%4-(3-Phenylpropyl)pyridine, 97% 50GR
1-Phenyl-3-(4-pyridyl)propane4-(3-phenylpropyl) pyridineSCHEMBL123539CHEMBL31869731-phenyl-3-(4-pyridyl)-propane4-(3-Phenylpropyl)pyridine, 97%Tox21_301719AKOS015892308
데이터베이스 식별자
- CAS
2057-49-0- PubChem CID
- 74937
- DTXSID
DTXSID5044869- ChEMBL
CHEMBL3186973- UNII
- YW9Q68EK6B
- EC Number
- 218-159-1
- Nikkaji
- J151.168H
물성
구조 계산 물성
- XLogP
- 3.5
- 극성 표면적
- 12.9 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 1
- 회전 가능 결합 수
- 4
- 무거운 원자 수
- 15
- 형식 전하
- 0
- 복잡도
- 155
실험 및 물리화학적 성질
FragrancesFragrance Ingredient (4-(3-Phenylpropyl)pyridine) -> IFRA transparency List
Physical DescriptionLiquid
Collision Cross Section145.9 Ų [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5044869]
물리화학적 성질
- 끓는 점
- 322 °C · 322 °C(lit.)
- 밀도
- 1.03 g/mL · 1.03 g/mL at 25 °C(lit.)
- 증기압
- 0.023 Pa · 0.023Pa at 25℃
- 굴절률
- 20 · n20/D 1.563(lit.)
- 인화점
- 230 °F · >230 °F
- 용해도
- 혼합하기가 어렵습니다.
- 물리적 상태
- 투명한 액체
- 산도 계수 (pKa)
- 6.05 · 6.05±0.10(Predicted)
- 색상
- Colorless to Yellow to Green
- Specific Gravity
- 1.028 · 1.028
- 수용성
- 318.5 mg/L · 318.5mg/L at 25℃
- BRN
- 142242 · 142242
- 안정성
- 안정적인. 타기 쉬운. 강한 산화제와 호환되지 않습니다.
- 화장품 원료 기능
- 향수
- InChI
- 1S/C14H15N/c1-2-5-13(6-3-1)7-4-8-14-9-11-15-12-10-14/h1-3,5-6,9-12H,4,7-8H2
- InChIKey
- AQIIVEISJBBUCR-UHFFFAOYSA-N
- SMILES
- C(Cc1ccccc1)Cc2ccncc2
- LogP
- 4.04 at · 4.04 at 25℃
- NIST
- 4 · Pyridine, 4-(3-phenylpropyl)-(2057-49-0)
- EPA
- 4 · Pyridine, 4-(3-phenylpropyl)- (2057-49-0)
화학적 성질
colourless to light yellow liquid
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H302 (10.3%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P264+P265, P270, P272, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 1479 reports by companies from 15 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
Chemical: Pyridine, 4-(3-phenylpropyl)-
Pyridine, 4-(3-phenylpropyl)- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Pyridine, 4-(3-phenylpropyl)- 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)
REACH registered substance: 4-(3-phenylpropyl)pyridine (EC: 218-159-1)
4-(3-Phenylpropyl)pyridine: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 4 (10.3%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2810
- HS 번호
- 29333999
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- 포장분류
- III
- 위험 등급
- 6.1(b)
- 기존화학 물질
- KE-28437
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
U.S. Production2023: 75,000 - <500,000 lb
Industry UsesProcessing aids not otherwise specified
Use ClassificationFragrance Ingredients
General Manufacturing Information
Plastics Material and Resin Manufacturing
Pyridine, 4-(3-phenylpropyl)-: ACTIVE
응용 분야
용도4-(3-Phenylpropyl)pyridine (CAS# 2057-49-0) is used in preparing various catalytic mediums. It is used in the preparation of a N-heterocyclic carbene ligand for selective C-4 alkylation of pyridine by nickel/Lewis acid catalysts. It is also used in the preparation of (phenylpropyl)pyridine oxide for manganese-salen-catalyzed asymmetric epoxidation of indene. Additionally, it is also used in the regioselective preparation of diaryloxindoles by arylation of isatins with substituted benzenes in superacidic solutions.
일반 설명4-(3-Phenylpropyl) pyridine is an organic solvent and is a suitable medium for water insoluble transition metal complexes of porphyrins or phthalocyanines.
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