2-ニトロ-5-チオシアナト安息香酸
2-Nitro-5-thiocyanatobenzoic acid
基本情報
- CAS
30211-77-9- 標準SMILES
N#CSc1ccc([N+](=O)[O-])c(C(=O)O)c1- InChIKey
NQUNIMFHIWQQGJ-UHFFFAOYSA-N- 分子式
- C8H4N2O4S
- 平均分子量
- 224.2 g/mol
- 単同位体質量
- 223.98917779
概要
inhibits iron-containing nitrile hydratases
名称と識別子
- 優先名称
- 2-Nitro-5-thiocyanatobenzoic acid
- IUPAC
- 2-nitro-5-thiocyanatobenzoic acid
- 現地名
- 2-ニトロ-5-チオシアナト安息香酸
- 英語名
- 2-Nitro-5-thiocyanatobenzoic acid
- 分子式
- C8H4N2O4S
- 分子量
- 224.19
名称と別名
2-Nitro-5-thiocyanatobenzoic acid30211-77-92-Nitro-5-thiocyanobenzoic acidNTCBBenzoic acid, 2-nitro-5-thiocyanato-O5VCA1GS5ODTXSID6067543RefChem:88688DTXCID7038153250-093-95-(Cyanosulfanyl)-2-nitrobenzoic acidBenzoic acid,2-nitro-5-thiocyanato-
名称をさらに表示
2-ニトロ-5-チオシアナト安息香酸2-ニトロ-5-チオシアノ安息香酸ニトロチオシアノ安息香酸2-ニトロ-5-(チオシアナト)安息香酸5-(シアノスルファニル)-2-ニトロ安息香酸Nitrothiocyanobenzoic acid2-Nitro-5-thiocyanatobenzoicAcid>Benzoic acid,2-nitro-5-thiocyanato-2-Nitro-5-thiocyanatobenzoic acid,98%2-Nitro-5-thiocyanobenzoic acid, NTCB2-Nitro-5-thiocyanatobenzoic acid powder
MFCD000071392-Nitro-5-thiocyanatobenzoicacid2-Nitro-5-(thiocyanato)benzoic acidSCHEMBL381244NQUNIMFHIWQQGJ-UHFFFAOYSA-2-nitro-5-thiocyanato-benzoicaci2-nitro-5-thiocyanato-benzoic acid2-Nitro-5-thiothiocyanatobenzoic acid
データベース識別子
- CAS
30211-77-9- PubChem CID
- 92266
- DTXSID
DTXSID6067543- UNII
- O5VCA1GS5O
- EC Number
- 250-093-9
- Nikkaji
- J208.806A
物性
構造計算による物性
- XLogP
- 2.1
- 極性表面積
- 132 Ų
- 水素結合供与体数
- 1
- 水素結合受容体数
- 6
- 回転可能結合数
- 2
- 重原子数
- 15
- 形式電荷
- 0
- 複雑度
- 318
物理化学的性質
- 融点
- 156 · 156-157 °C(lit.)
- 沸点
- 449 · 449.0±40.0 °C(Predicted)
- 比重(密度)
- 1.63 · 1.63
- 屈折率
- 1.569 · 1.5690 (estimate)
- 闪点
- 225.4 ℃ · 225.4℃
- 貯蔵温度
- 2 · Inert atmosphere,2-8°C
- 溶解性
- 25 mg/ml; · DMF: 25 mg/ml; DMSO: 11 mg/ml; Ethanol: 25 mg/ml; PBS (pH 7.2): 0.3 mg/ml
- 酸解離定数(Pka)
- 1.75 · 1.75±0.25(Predicted)
- 外見
- 粉
- 色
- 黄色
- BRN
- 2124001 · 2124001
- InChI
- InChI=1S/C8H4N2O4S/c9-4-15-5-1-2-7(10(13)14)6(3-5)8(11)12/h1-3H,(H,11,12)
- InChIKey
- NQUNIMFHIWQQGJ-UHFFFAOYSA-N
- SMILES
- C(O)(=O)C1=CC(SC#N)=CC=C1[N+]([O-])=O
- EPAの化学物質情報
- 2 · Benzoic acid, 2-nitro-5-thiocyanato- (30211-77-9)
化学的性質
化学的特性yellow fine crystalline powder
安全と法規制
安全情報は参考情報です。供給元の安全データシート（SDS）、適用法令、専門家による評価に代わるものではありません。
GHS分類
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+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 CategoriesSkin Irrit. 2 (100%)
安全データ
- F
- 8-21
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 29309090
- risk_code
- 36/37/38
- hazard_code
- Xi
- safety_code
- 26-36
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- ストレージクラス
- 11 - Combustible Solids
化学と産業
薬理情報
MeSH Pharmacological Classification
Compounds or agents that combine with an enzyme in such a manner as to prevent the normal substrate-enzyme combination and the catalytic reaction.
Substances used for the detection, identification, analysis, etc. of chemical, biological, or pathologic processes or conditions. Indicators are substances that change in physical appearance, e.g., color, at or approaching the endpoint of a chemical titration, e.g., on the passage between acidity and alkalinity. Reagents are substances used for the detection or determination of another substance by chemical or microscopical means, especially analysis. Types of reagents are precipitants, solvents, oxidizers, reducers, fluxes, and colorimetric reagents. (From Grant & Hackh's Chemical Dictionary, 5th ed, p301, p499)
用途と製造
General Manufacturing InformationBenzoic acid, 2-nitro-5-thiocyanato-: ACTIVE
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