基本情報
- 標準SMILES
OCc1cccc(Br)c1- InChIKey
FSWNRRSWFBXQCL-UHFFFAOYSA-N- 分子式
- C7H7BrO
- 平均分子量
- 187.03 g/mol
- 単同位体質量
- 185.96803
名称と識別子
- 優先名称
- 3-Bromobenzyl alcohol
- IUPAC
- (3-bromophenyl)methanol
- 現地名
- 3-ブロモベンジル アルコール
- 英語名
- 3-Bromobenzyl alcohol
- 分子式
- C7H7BrO
- 分子量
- 187.03
名称と別名
名称をさらに表示
データベース識別子
- CAS
15852-73-0- PubChem CID
- 85141
- DTXSID
DTXSID70166440- ChEMBL
CHEMBL2323842- EC Number
- 239-975-4
- Nikkaji
- J278J
物性
構造計算による物性
- XLogP
- 2
- 極性表面積
- 20.2 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
- 1
- 重原子数
- 9
- 形式電荷
- 0
- 複雑度
- 85
物理化学的性質
- 融点
- 110 · 110-112
- 沸点
- 165 °C16 · 165 °C16 mm Hg(lit.)
- 比重(密度)
- 1.56 g/mL · 1.56 g/mL at 25 °C(lit.)
- 屈折率
- 20 · n20/D 1.584(lit.)
- 闪点
- 230 °F · >230 °F
- 貯蔵温度
- Sealed in dry,Room Temperature
- 水溶解度
- Slightly soluble in water
- 外見
- clear liquid
- 酸解離定数(Pka)
- 14.28 · 14.28±0.10(Predicted)
- 色
- Colorless to Light yellow to Light orange
- 比重
- 1.56 · 1.560
- BRN
- 2242512 · 2242512
- InChI
- InChI=1S/C7H7BrO/c8-7-3-1-2-6(4-7)5-9/h1-4,9H,5H2
- InChIKey
- FSWNRRSWFBXQCL-UHFFFAOYSA-N
- SMILES
- C1(CO)=CC=CC(Br)=C1
- CAS データベース
- 15852 · 15852-73-0(CAS DataBase Reference)
- NISTの化学物質情報
- 3 · 3-Bromobenzyl alcohol(15852-73-0)
化学的性質
化学的特性CLEAR COLOURLESS TO LIGHT YELLOW LIQUID
安全と法規制
GHS分類
GHS Classification
This chemical does not meet GHS hazard criteria for 20% (1 of 5) of reports.
Warning
H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral];H315 (60%): Causes skin irritation [Warning Skin corrosion/irritation];H319 (60%): Causes serious eye irritation [Warning Serious eye damage/eye irritation];H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation];H335 (60%): 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 5 reports by companies from 5 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 5 reports by companies.;There are 4 notifications provided by 4 of 5 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
法規制情報
安全データ
- wgk
- 3
- hs_code
- 29062900
- 消防法
- 危-4-3-III
- hazard_code
- Xi
- hazard_note
- Irritant
- safety_code
- 24/25
- ストレージクラス
- 10 - Combustible liquids
化学と産業
応用分野
用途有機合成原料。
使用3-Bromobenzyl alcohol was employed in the preparation of tert-butyl 3-(3-bromophenyl)-2-cyanopropanoate and silyl ether.
上流・下流製品情報
上流原料
下流製品
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