3,5-ジメチル-1-フェニル-1H-ピラゾール-4-カルボアルデヒド

1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-

HCID 89179CAS 22042-79-1

基本情報

標準SMILES
Cc1nn(-c2ccccc2)c(C)c1C=O
InChIKey
VOMRTQQGXWPTJK-UHFFFAOYSA-N
分子式
C12H12N2O
平均分子量
200.24 g/mol
単同位体質量
200.09496301

名称と識別子

優先名称
1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-
IUPAC
3,5-dimethyl-1-phenylpyrazole-4-carbaldehyde
現地名
3,5-ジメチル-1-フェニル-1H-ピラゾール-4-カルボアルデヒド
英語名
3,5-DIMETHYL-1-PHENYL-1H-PYRAZOLE-4-CARBALDEHYDE
分子式
C12H12N2O
分子量
200.24

名称と別名

3,5-Dimethyl-1-phenyl-1H-pyrazole-4-carbaldehyde22042-79-11H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-3,5-dimethyl-1-phenyl-1h-pyrazole-4-carboxaldehydeDTXSID9066756EINECS 244-750-9RefChem:439075DTXCID8036601244-750-93,5-dimethyl-1-phenylpyrazole-4-carbaldehydeMFCD000513963,5-Dimethyl-1-phenylpyrazole-4-carboxaldehyde
名称をさらに表示
3,5-ジメチル-1-フェニル-1H-ピラゾール-4-カルボアルデヒド3,5-ジメチル-1-フェニルピラゾール-4-カルボキシアルデヒド3,5‐ジメチル‐1‐フェニルピラゾール‐4‐カルボキシアルデヒド3,5-ジメチル-4-ホルミル-1-フェニルピラゾール3,5-ジメチル-1-フェニル-1H-ピラゾール-4-カルブアルデヒド3,5-ジメチル-1-フェニル-1H-ピラゾール-4-カルバルデヒドAKOS BBS-00002526TIMTEC-BB SBB003547OTAVA-BB BB7110952621Alitretinoin Impurity 93,5-dimethyl-1-phenyl-4-pyrazolecarboxaldehyde
1H-Pyrazole-4-carboxaldehyde,3,5-dimethyl-1-phenyl-3,5-dimethyl-1-phenyl-pyrazole-4-carbaldehyde3,5-dimethyl-4-formyl-1-phenylpyrazole3,5-dimethyl-1-phenyl-4-formylpyrazoleYP9D77F7PYMLS000769663AKOS PAO-0284AURORA 23355

データベース識別子

CAS
22042-79-1
PubChem CID
89179
DTXSID
DTXSID9066756
ChEMBL
CHEMBL1376252
UNII
YP9D77F7PY
EC Number
244-750-9
Nikkaji
J285.421J

物性

構造計算による物性

XLogP
2.4
極性表面積
34.9 Ų
水素結合供与体数
0
水素結合受容体数
2
回転可能結合数
2
重原子数
15

実験および物理化学的性質

Solubility23.1 [ug/mL] (The mean of the results at pH 7.4)

物理化学的性質

融点
125 · 125-128 °C
沸点
337.96 °C · 337.96°C (rough estimate)
比重(密度)
1.1131 · 1.1131 (rough estimate)
屈折率
1.666 · 1.6660 (estimate)
貯蔵温度
2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性
soluble in DMSO, Methanol

化学的性質

化学的特性beige to buff powder

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302+H312+H332 (33.3%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (33.3%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (33.3%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 3 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (33.3%);Acute Tox. 4 (33.3%);Skin Irrit. 2 (100%);Eye Irrit. 2A (100%);Acute Tox. 4 (33.3%);STOT SE 3 (100%)

安全データ

tsca
TSCA listed
hs_code
29331990
risk_code
36/37/38-22
hazard_code
Xn,Xi
safety_code
36/37/39-26-22
hazard_class
IRRITANT

化学と産業

用途と製造

General Manufacturing Information1H-Pyrazole-4-carboxaldehyde, 3,5-dimethyl-1-phenyl-: ACTIVE

応用分野

使用3,5-Dimethyl-4-formyl-1-phenylpyrazole (cas# 22042-79-1) is a compound useful in organic synthesis.

サプライヤー41 社

上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
郑州汇聚化工有限公司13393710386 · [email protected]
陕西缔都新材料有限公司029-63373950 17392216152 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
郑州鸿晟医药科技有限公司0371-55695890 15637198702 · [email protected]

関連反応

8 件

関連ノート

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