3-ブロモベンズヒドラジド

m-Bromobenzohydrazide

HCID 520941CAS 39115-96-3

部分構造検索類似構造を探す

基本情報

標準SMILES: NNC(=O)c1cccc(Br)c1
InChIKey: BNAQRAZIPAHWAR-UHFFFAOYSA-N
分子式: C7H7BrN2O
平均分子量: 215.05 g/mol
単同位体質量: 213.97418

名称と識別子

優先名称: m-Bromobenzohydrazide
IUPAC: 3-bromobenzohydrazide
現地名: 3-ブロモベンズヒドラジド
英語名: 3-Bromobenzhydrazide
分子式: C7H7BrN2O
分子量: 215.05

名称と別名

3-Bromobenzhydrazide39115-96-3m-BromobenzohydrazideBenzoic acid, 3-bromo-, hydrazide(m-Bromobenzoyl)hydrazine3-Bromobenzoic acid hydrazide(3-Bromobenzoyl)hydrazineEINECS 254-298-44UW6VH27M7Benzoic acid, m-bromo-, hydrazideM-BROMOBENZOYL HYDRAZIDE3-BROMOBENZOYL HYDRAZIDE

名称をさらに表示

3-ブロモ安息香酸ヒドラジド3-ブロモベンズヒドラジド3-ブロモベンゾヒドラジド3-ブロモベンゾイルヒドラジンAKOS B020281Nifuroxazide ImpurityNifuroxazide Impurity 1Nifuroxazide Impurity 5m-Bromobenzoic hydrazide3-Bromobenzhydrazide 98%

DTXSID90192367RefChem:800350DTXCID00114858254-298-43-Bromobenzohydrazide3-Bromobenzoic hydrazideMFCD000076003-bromobenzoylhydrazine

データベース識別子

CAS: 39115-96-3
PubChem CID: 520941
DTXSID: DTXSID90192367
UNII: 4UW6VH27M7
EC Number: 254-298-4
Nikkaji: J261.311E

物性

構造計算による物性

XLogP: 1.3
極性表面積: 55.1 Å²
水素結合供与体数: 2
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 151

物理化学的性質

融点: 157 · 157-159 °C (lit.)
比重(密度): 1.615 · 1.615±0.06 g/cm3(Predicted)
貯蔵温度: Keep in dark place,Inert atmosphere,Room temperature
外見: powder to crystal
酸解離定数(Pka): 11.86 · 11.86±0.10(Predicted)
色: White to Almost white
水溶解度: 水にわずかに溶ける (3.7 g/L) (25°C)
BRN: 1945814 · 1945814
InChI: 1S/C7H7BrN2O/c8-6-3-1-2-5(4-6)7(11)10-9/h1-4H,9H2,(H,10,11)
InChIKey: BNAQRAZIPAHWAR-UHFFFAOYSA-N
SMILES: NNC(=O)c1cccc(Br)c1
CAS データベース: 39115 · 39115-96-3(CAS DataBase Reference)

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.6%): 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+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 45 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.

危険有害性情報

Hazard Classes and CategoriesSkin Irrit. 2 (97.8%)；Eye Irrit. 2 (97.8%)；STOT SE 3 (95.6%)

安全データ

wgk: 3
hs_code: 29280000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-37/39
hazard_class: IRRITANT
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

応用分野

使用3-Bromobenzhydrazide is used to produce 5-(3-bromo-phenyl)-3H-[1,3,4]oxadiazole-2-thione. This reaction will need reagent potassium hydroxide and solvent ethanol.