2-(Benzylthio)-3-nitropyridine

HCID 507300

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 69212-31-3
표준 SMILES: O=[N+]([O-])c1cccnc1SCc1ccccc1
InChIKey: CRGAGHBQCBIQPJ-UHFFFAOYSA-N
분자식: C12H10N2O2S
평균 분자량: 246.29 g/mol
단동위원소 질량: 246.04629874

이름 및 식별자

우선 이름: 2-(Benzylthio)-3-nitropyridine
IUPAC: 2-benzylsulfanyl-3-nitropyridine
영어명: 2-(BENZYLTHIO)-3-NITROPYRIDINE
분자식: C12H10N2O2S
분자량: 246.29

이름 및 동의어

2-(Benzylthio)-3-nitropyridineRefChem:459815684-695-169212-31-32-benzylsulfanyl-3-nitropyridine3-Nitro-2-benzylsulfanylpyridine2-benzylsulfanyl-3-nitro-pyridine2-(benzylsulfanyl)-3-nitropyridineMFCD00209547MLS001181566DTXSID509638383-nitro-2-(phenylmethylthio)pyridine

이름 더 보기

2-(BENZYLTHIO)-3-NITROPYRIDINE ISO 9001：2015 REACH

CCG-2443122-(Benzylthio)-3-nitropyridine, 98%AS-381642-benzylthio-3-nitropyridinePyridine,3-nitro-2-[(phenylmethyl)thio]-Pyridine, 3-nitro-2-[(phenylmethyl)thio]-FT-0689868SCHEMBL393514

데이터베이스 식별자

CAS: 69212-31-3
PubChem CID: 507300
DTXSID: DTXSID50963838
ChEMBL: CHEMBL1539439
EC Number: 684-695-1

물성

구조 계산 물성

XLogP: 3
극성 표면적: 84 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 3
무거운 원자 수: 17
형식 전하: 0
복잡도: 251

실험 및 물리화학적 성질

Solubility0.3 [ug/mL] (The mean of the results at pH 7.4)

물리화학적 성질

녹는점: 70 · 70-72 °C (lit.)
끓는 점: 394.6 · 394.6±37.0 °C(Predicted)
밀도: 1.32 · 1.32±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C, stored under nitrogen
물리적 상태: solid
산도 계수 (pKa): -0.58 · -0.58±0.22(Predicted)
InChI: InChI=1S/C12H10N2O2S/c15-14(16)11-7-4-8-13-12(11)17-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKey: CRGAGHBQCBIQPJ-UHFFFAOYSA-N
SMILES: C1(SCC2=CC=CC=C2)=NC=CC=C1[N+]([O-])=O

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.