2-(4-(Methylsulfonyl)phenyl)acetonitrile

HCID 2760950
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基本情報

CAS
25025-07-4
標準SMILES
CS(=O)(=O)c1ccc(CC#N)cc1
InChIKey
SFWFEBXQACRQMF-UHFFFAOYSA-N
分子式
C9H9NO2S
平均分子量
195.24 g/mol
単同位体質量
195.0353997

名称と識別子

優先名称
2-(4-(Methylsulfonyl)phenyl)acetonitrile
IUPAC
2-(4-methylsulfonylphenyl)acetonitrile
英語名
4-(METHYLSULFONYL)PHENYLACETONITRILE
分子式
C9H9NO2S
分子量
195.24

名称と別名

2-(4-(Methylsulfonyl)phenyl)acetonitrile2-[4-(Methylsulfonyl)phenyl]acetonitrileRefChem:456537674-303-725025-07-44-(Methylsulfonyl) phenylacetonitrile2-(4-methylsulfonylphenyl)acetonitrileBenzeneacetonitrile, 4-(methylsulfonyl)-2-(4-methanesulfonylphenyl)acetonitrile4-(methylsulphonyl)phenylacetonitrileMFCD00079775Benzeneacetonitrile,4-(methylsulfonyl)-
名称をさらに表示
4-(Methylsulphonyl)benzyl cyanide(4-methanesulfonyl-phenyl)-acetonitrileEtoricoxib impurity 15/4-(Methylsulphonyl)phenylacetonitrile4-(Methylsulphonyl)benzyl cyanide, 4-(Cyanomethyl)phenyl methyl sulphone
4-(Methylsulfonyl)benzeneacetonitrile4-(methylsulfonyl)phenylacetonitrileEtoricoxib Impurity 101SCHEMBL624611DTXSID50375432SFWFEBXQACRQMF-UHFFFAOYSA-NALBB-037879SBB091893

データベース識別子

CAS
25025-07-4
PubChem CID
2760950
DTXSID
DTXSID50375432
EC Number
674-303-7

物性

構造計算による物性

XLogP
1.1
極性表面積
66.3 Ų
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
13

物理化学的性質

融点
124 °C · 124 °C
沸点
405.3 · 405.3±37.0 °C(Predicted)
比重(密度)
1.24 · 1.240±0.06 g/cm3(Predicted)
貯蔵温度
Store at room temperature
外見
solid
色
Off-white

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): 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 (100%): 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 2 reports by companies from 2 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 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

安全データ

hs_code
2926907090

化学と産業

サプライヤー11 社

常州科化生物科技有限公司0519-68985668 13685222090 · [email protected]
郑州安步防护用具有限公司+86-0371-88006763; +86-15988602810 · [email protected]
上海安米克化学品有限公司微信 17321281695 18019252918 · [email protected]
常州言己生物科技有限公司0519-83556355 18015005120 · [email protected]
南京伶亚生物医药科技有限公司18068075658 · [email protected]

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