CAS 95652-81-6 6-Chloro-2-methoxypyridine-3-carbaldehyde (HCID 10855945)

基本情報

CAS: 95652-81-6
標準SMILES: COc1nc(Cl)ccc1C=O
InChIKey: AVBARORPQMEWPR-UHFFFAOYSA-N
分子式: C7H6ClNO2
平均分子量: 171.58 g/mol
単同位体質量: 171.00870611

名称と識別子

優先名称: 6-Chloro-2-methoxypyridine-3-carbaldehyde
IUPAC: 6-chloro-2-methoxypyridine-3-carbaldehyde
英語名: 6-chloro-2-methoxynicotinaldehyde
分子式: C7H6ClNO2
分子量: 171.58

名称と別名

6-chloro-2-methoxypyridine-3-carbaldehyde6-CHLORO-2-METHOXY-3-PYRIDINECARBOXALDEHYDERefChem:541541804-634-695652-81-66-CHLORO-2-METHOXYNICOTINALDEHYDE6-chloro-2-methoxy-pyridine-3-carbaldehydeMFCD118472766-CHLORO-2-METHOXYPYRIDINE-3-CARBOXALDEHYDE3-Pyridinecarboxaldehyde, 6-chloro-2-methoxy-SCHEMBL12666016-Chloro-2-methoxypyridine-3-carboxaldehyde, 97%

名称をさらに表示

6-Chloro-2-methoxynicotinaldehyde 98%6-Chloro-2-methoxy-3-pyridinecarbaldehyde

95052-81-6SCHEMBL29392617DTXSID20445994AVBARORPQMEWPR-UHFFFAOYSA-NVDA652816-chloro-3-formyl-2-methoxypyridine6-chloro-3-formyl-2-methoxy-pyridineAKOS022638389

データベース識別子

CAS: 95652-81-6
PubChem CID: 10855945
DTXSID: DTXSID20445994
EC Number: 804-634-6

物性

構造計算による物性

XLogP: 1.6
極性表面積: 39.2 Å²
水素結合供与体数: 0
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 11
形式電荷: 0
複雑度: 142

物理化学的性質

融点: 78 · 78-81°C
沸点: 90 °C · 90 °C(Press: 3 Torr)
比重(密度): 1.317 · 1.317±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
酸解離定数(Pka): -1.59 · -1.59±0.10(Predicted)
InChI: InChI=1S/C7H6ClNO2/c1-11-7-5(4-10)2-3-6(8)9-7/h2-4H,1H3
InChIKey: AVBARORPQMEWPR-UHFFFAOYSA-N
SMILES: C1(OC)=NC(Cl)=CC=C1C=O

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)

安全データ

wgk: 3
hs_code: 2933399990
risk_code: 22-36/37/38-43
hazard_code: Xn
safety_code: 26-36/37
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
ストレージクラス: 11 - Combustible Solids