3-(ブロモメチル)ベンズアルデヒド

3-(Bromomethyl)benzaldehyde

HCID 7127825

ノート反応

部分構造検索類似構造を探す

基本情報

CAS: 82072-23-9
標準SMILES: O=Cc1cccc(CBr)c1
InChIKey: OEPGAYXSRGROSQ-UHFFFAOYSA-N
分子式: C8H7BrO
平均分子量: 199.04 g/mol
単同位体質量: 197.96803

名称と識別子

優先名称: 3-(Bromomethyl)benzaldehyde
IUPAC: 3-(bromomethyl)benzaldehyde
現地名: 3-(ブロモメチル)ベンズアルデヒド
英語名: 3-(Bromomethyl)benzaldehyde
分子式: C8H7BrO
分子量: 199.04

名称と別名

3-(bromomethyl)benzaldehyde82072-23-9DTXSID80427817RefChem:275198DTXCID60378651690-682-13-bromomethylbenzaldehyde3-Bromomethyl-benzaldehydeMFCD06797497Benzaldehyde, 3-(bromomethyl)-alpha-Bromo-m-tolualdehyde3-(bromomethyl)-benzaldehyde

名称をさらに表示

3-(ブロモメチル)ベンズアルデヒド3‐(ブロモメチル)ベンズアルデヒド3-Formylbenzyl bromide3-(BroMoMthyl)Benzaldehyde3-(Bromomethyl)benzaldehyde97%3-(Bromomethyl)benzaldehyde 97%

SCHEMBL190072BBL103SCHEMBL7423782SCHEMBL29607567CL8311SBB052151AKOS005257291CS-W004961

データベース識別子

CAS: 82072-23-9
PubChem CID: 7127825
DTXSID: DTXSID80427817
EC Number: 690-682-1
Nikkaji: J2.200.585E

物性

構造計算による物性

XLogP: 2.1
極性表面積: 17.1 Å²
水素結合供与体数: 0
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: 114

物理化学的性質

融点: 49 °C · 49 °C
沸点: 269.7 · 269.7±23.0 °C(Predicted)
比重(密度): 1.524 · 1.524±0.06 g/cm3(Predicted)
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
外見: solid
色: Pale yellow
InChI: InChI=1S/C8H7BrO/c9-5-7-2-1-3-8(4-7)6-10/h1-4,6H,5H2
InChIKey: OEPGAYXSRGROSQ-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=CC(CBr)=C1

安全と法規制

GHS分類

GHS Classification · 5 件

Danger

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H318 (25%): Causes serious eye damage [Danger Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (50%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 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.