4-페닐부틸아민

Benzenebutanamine

HCID 83242CAS 13214-66-9

기본 정보

표준 SMILES: NCCCCc1ccccc1
InChIKey: AGNFWIZBEATIAK-UHFFFAOYSA-N
분자식: C10H15N
평균 분자량: 149.23 g/mol
단동위원소 질량: 149.12044948

개요

4-phenylbutylamine is a phenylalkylamine that is benzene in which one of the hydrogens is substituted by a 4-aminobutyl group. It is a member of benzenes, a primary amino compound and a phenylalkylamine.

이름 및 식별자

우선 이름: Benzenebutanamine
IUPAC: 4-phenylbutan-1-amine
현지명: 4-페닐부틸아민
영어명: 4-PHENYLBUTYLAMINE
분자식: C10H15N
분자량: 149.23

이름 및 동의어

4-Phenylbutylamine13214-66-94-phenylbutan-1-amineBenzenebutanamineUG8K2LT79YCHEBI:44814DTXSID50157371RefChem:100367DTXCID3079862236-186-71-Amino-4-phenylbutane4-Phenyl-butylamine

이름 더 보기

4-페닐부틸아민PhenylbutylamineAminophenylbutaneRARECHEM AL BW 0239PHENYLBUTYLAMINE, 4-4-Phenylbutylamine-1

4-PHENYL-1-BUTYLAMINEMFCD00008231Butylamine, 4-phenyl-4-Amino-1-phenylbutaneEINECS 236-186-7CHEMBL795124-Phenylbutylammonium chloride(4-phenylbutyl)amine

데이터베이스 식별자

CAS: 13214-66-9
PubChem CID: 83242
DTXSID: DTXSID50157371
ChEMBL: CHEMBL79512
ChEBI: CHEBI:44814
UNII: UG8K2LT79Y
EC Number: 236-186-7
Nikkaji: J3.768K

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 26 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 1
회전 가능 결합 수: 4
무거운 원자 수: 11
형식 전하: 0
복잡도: 84.9

실험 및 물리화학적 성질

Chemical ClassesNitrogen Compounds -> Amines, Aromatic

DrugsPharmaceuticals -> Listed in ZINC15

SpringerMaterials PropertiesOptical coefficient

LogP2.25

Vapor Pressure0.03 [mmHg]

Physical DescriptionLiquid; [Sigma-Aldrich MSDS]

물리화학적 성질

녹는점: 143 °C · 143°C (estimate)
끓는 점: 123 · 123-124 °C17 mm Hg(lit.)
밀도: 0.944 g/mL · 0.944 g/mL at 25 °C(lit.)
굴절률: 20 · n20/D 1.519(lit.)
인화점: 215 °F · 215 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 에 용해됨클로로포름, 메탄올 (약간 용해됨)
물리적 상태: 기름
산도 계수 (pKa): 10.66 · 10.66±0.10(Predicted)
색상: 무색
BRN: 2080045 · 2080045
InChI: 1S/C10H15N/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9,11H2
InChIKey: AGNFWIZBEATIAK-UHFFFAOYSA-N
SMILES: NCCCCc1ccccc1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (11.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazards SummaryA skin and strong eye irritant; [Sigma-Aldrich MSDS]

Hazard Classes and CategoriesSkin Corr. 1B (11.1%)

안전 데이터

wgk: 3
ridadr: 2735
HS 번호: 2921301090
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
포장분류: III
위험 등급: 8
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도4-Phenylbutylamine was used in direct solvent-free amination of multi-walled carbon nanotubes. It was employed as internal standard during solid-phase micro-extraction by GC technique for detection of amphetamines in urine.