CAS 92525-10-5 3-Iodo-1-methyl-1H-pyrazole (HCID 13334057)

基本情報

CAS: 92525-10-5
標準SMILES: Cn1ccc(I)n1
InChIKey: SITJXRWLFQGWCB-UHFFFAOYSA-N
分子式: C4H5IN2
平均分子量: 208 g/mol
単同位体質量: 207.94975

名称と識別子

優先名称: 3-Iodo-1-methyl-1H-pyrazole
IUPAC: 3-iodo-1-methylpyrazole
現地名: 1-メチル-3-ヨードピラゾール
英語名: 3-Iodo-1-methyl-1H-pyrazole
分子式: C4H5IN2
分子量: 208

名称と別名

3-IODO-1-METHYL-1H-PYRAZOLE92525-10-5DTXSID00537245RefChem:280011DTXCID30488034663-187-33-iodo-1-methylpyrazole1-Methyl-3-iodopyrazoleMFCD084358901H-Pyrazole, 3-iodo-1-methyl-iodo-N-methylpyrazole3-iodo-1-methyl-pyrazole

名称をさらに表示

1-メチル-3-ヨードピラゾール3-ヨード-1-メチル-1H-ピラゾール3-ヨード-1-メチルピラゾール3-idio-1-methylpyrazole3-Iodo-1-methy-1h-pyrazole3-Iodo-1-methyl-1H-pyrazole97%3-Iodo-1-methyl-1H-pyrazole 97%3-Iodo-1-methyl-pyrazole 97%min1H-?Pyrazole, 3-?iodo-?1-?methyl-

SCHEMBL104553-Iodo-1-methyl-d3-pyrazoleSCHEMBL7455562SITJXRWLFQGWCB-UHFFFAOYSA-NMFCD35057691SBB0939513-Iodo-1-methyl-1H-pyrazole, 95%AKOS005259789

データベース識別子

CAS: 92525-10-5
PubChem CID: 13334057
DTXSID: DTXSID00537245
EC Number: 663-187-3

物性

構造計算による物性

XLogP: 0.9
極性表面積: 17.8 Å²
水素結合供与体数: 0
水素結合受容体数: 1
回転可能結合数: 0
重原子数: 7
形式電荷: 0
複雑度: 66

物理化学的性質

沸点: 226.9 ℃ · 226.9℃
比重(密度): 2.07 · 2.07
闪点: 91.1 ℃ · 91.1℃
屈折率: 1.588 · 1.5880
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
外見: 液体
酸解離定数(Pka): -0.03 · -0.03±0.10(Predicted)
色: 茶色
InChI: InChI=1S/C4H5IN2/c1-7-3-2-4(5)6-7/h2-3H,1H3
InChIKey: SITJXRWLFQGWCB-UHFFFAOYSA-N
SMILES: N1(C)C=CC(I)=N1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H318 (95.2%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H335 (97.6%): 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+P354+P338, P317, P319, P321, P332+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.；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.