3-Pyridinepropanol

HCID 17861CAS 2859-67-8

기본 정보

표준 SMILES: OCCCc1cccnc1
InChIKey: ZUGAIMFLQLPTKB-UHFFFAOYSA-N
분자식: C8H11NO
평균 분자량: 137.18 g/mol
단동위원소 질량: 137.08406397

이름 및 식별자

우선 이름: 3-Pyridinepropanol
IUPAC: 3-pyridin-3-ylpropan-1-ol
영어명: 3-Pyridinepropanol
분자식: C8H11NO
분자량: 137.18

이름 및 동의어

3-Pyridinepropanol2859-67-83-(3-PYRIDYL)-1-PROPANOL3-(3-Hydroxypropyl)pyridine3-Propanolpyridine3-pyridin-3-ylpropan-1-ol3-(3-Pyridyl)propanolDTXSID5022198EINECS 220-675-7NSC 66564BRN 0112609DTXCID302198

이름 더 보기

3-Pyridine-1-propanol3-Pyridinepropanol>3-Pyridinepropanol 98%3-(3-Pyridinyl)-1-propanol

5-21-02-00237 (Beilstein Handbook Reference)RefChem:95404InChI=1/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6HZUGAIMFLQLPTKB-UHFFFAOYSA-N3-(Pyridin-3-Yl)Propan-1-Ol3-(3-Pyridyl)propan-1-olMFCD000064143-Pyridin-3-yl-propan-1-ol

데이터베이스 식별자

CAS: 2859-67-8
PubChem CID: 17861
DTXSID: DTXSID5022198
ChEMBL: CHEMBL3229431
UNII: JEX9VDX72H
EC Number: 220-675-7
Nikkaji: J51.338E

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 33.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 10
형식 전하: 0
복잡도: 85.3

실험 및 물리화학적 성질

LogP0.6

Collision Cross Section128.0 Å² [M+H]+ [CCS Type: DT; Buffer gas: N2; Ionization: APCI+; Dataset: TOXCAST; Source Identifier: DTXSID5022198]

물리화학적 성질

끓는 점: 130 · 130-133 °C/3 mmHg (lit.)
밀도: 1.063 g/mL · 1.063 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.53(lit.)
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 투명한 액체
산도 계수 (pKa): 14.96 · 14.96±0.10(Predicted)
색상: Colorless to Light yellow to Light orange
InChI: 1S/C8H11NO/c10-6-2-4-8-3-1-5-9-7-8/h1,3,5,7,10H,2,4,6H2
InChIKey: ZUGAIMFLQLPTKB-UHFFFAOYSA-N
SMILES: OCCCc1cccnc1
NIST: 3 · 3-Pyridinepropanol(2859-67-8)
EPA: 3 · 3-Pyridinepropanol (2859-67-8)

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (97.6%)

안전 데이터

wgk: 3
tsca: TSCA listed
rtecs: UT7390000
독성: mouse,LD50,intravenous,180mg/kg (180mg/kg),U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#01584,
HS 번호: 2933399990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 10 - Combustible liquids