基本情報
- 標準SMILES
NC(=S)Cc1ccccc1- InChIKey
CJXBHFANXQMZBF-UHFFFAOYSA-N- 分子式
- C8H9NS
- 平均分子量
- 151.23 g/mol
- 単同位体質量
- 151.04557046
名称と識別子
- 優先名称
- 2-Phenylethanethioamide
- IUPAC
- 2-phenylethanethioamide
- 現地名
- (フェニル)チオアセトアミド
- 英語名
- 2-Phenylethanethioamide
- 分子式
- C8H9NS
- 分子量
- 151.23
名称と別名
名称をさらに表示
データベース識別子
- CAS
645-54-5- PubChem CID
- 731368
- DTXSID
DTXSID40983060- UNII
- LLS5738GKL
- EC Number
- 678-916-0
- Nikkaji
- J114.006J
物性
構造計算による物性
- XLogP
- 1
- 極性表面積
- 58.1 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 1
- 回転可能結合数
- 2
- 重原子数
- 10
- 形式電荷
- 0
- 複雑度
- 116
物理化学的性質
- 融点
- 96 · 96-98°C
- 沸点
- 277.3 · 277.3±33.0℃ (760 Torr)
- 比重(密度)
- 1.155 · 1.155±0.06 g/cm3 (20 ºC 760 Torr)
- 闪点
- 121.5 · 121.5±25.4℃
- 貯蔵温度
- 2 · Storage temp. 2-8°C
- 酸解離定数(Pka)
- 13.1 · 13.10±0.29(Predicted)
- 外見
- powder to crystal
- 色
- White to Orange to Green
- 水溶解度
- 水にわずかに溶ける (1.8 g/L) (25°C)。
- InChI
- InChI=1S/C8H9NS/c9-8(10)6-7-4-2-1-3-5-7/h1-5H,6H2,(H2,9,10)
- InChIKey
- CJXBHFANXQMZBF-UHFFFAOYSA-N
- SMILES
- C1(CC(N)=S)=CC=CC=C1
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 11.1% (1 of 9) of reports.
Warning
H302+H312+H332 (11.1%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation];H302 (77.8%): Harmful if swallowed [Warning Acute toxicity, oral];H312 (22.2%): Harmful in contact with skin [Warning Acute toxicity, dermal];H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (22.2%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (77.8%): 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.;Reported as not meeting GHS hazard criteria per 1 of 9 reports by companies.;There are 5 notifications provided by 8 of 9 reports by companies with hazard statement code(s).;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
安全データ
- hs_code
- 2924190090
- hazard_class
- IRRITANT
化学と産業
応用分野
使用2-Phenylthioacetamide find extensive use in organic synthesis. N-bromo and N-chloro succinimides are halogenating agents. Phthalimides are used in the synthesis of primary amines.
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