基本情報
- 標準SMILES
CCOC(=O)C(C)Br- InChIKey
ARFLASKVLJTEJD-UHFFFAOYSA-N- 分子式
- C5H9BrO2
- 平均分子量
- 181.03 g/mol
- 単同位体質量
- 179.97859
名称と識別子
- 優先名称
- Ethyl 2-bromopropionate
- IUPAC
- ethyl 2-bromopropanoate
- 現地名
- 2-ブロモプロピオン酸エチル
- 英語名
- Ethyl 2-bromopropionate
- 分子式
- C5H9BrO2
- 分子量
- 181.03
名称と別名
Ethyl 2-bromopropionate535-11-5Ethyl 2-bromopropanoateEthyl alpha-bromopropionatePropanoic acid, 2-bromo-, ethyl esterEthyl-2-bromopropionate2-Bromopropanoic acid ethyl ester2-Bromopropionic Acid Ethyl Esteralpha-Bromopropionic acid ethyl esterMFCD00000144NSC 675341978-69-2
名称をさらに表示
2-ブロモプロピオン酸エチルα-ブロモプロピオン酸エチルα-ブロムプロピオン酸エチル2-ブロモプロパン酸エチルエチル2-ブロモプロピオナート2-ブロモプロピオン酸エチルエステルαブロモプロピオン酸エチル2-ブロモプロピオン酸エチル 臭化物DL-2-ブロモプロピオン酸エチル2‐ブロモプロピオン酸エチルDL‐2‐ブロモプロピオン酸エチルDL-ETHYL 2-BROMOPROPIONATEEthyl 2-broMopropionEthyl-bromopropanoateEthyl 2-bromopropioteEthyl a-bromopropionateFlurbiprofen impurity ⅡSacubitril Impurity 1122-Bromopropionate ethyl
Ethyl .alpha.-bromopropanoateEthyl .alpha.-bromopropionate2-Bromopropanoic acid, ethyl esterEthyl dl-2-bromopropionatePropionic acid, 2-bromo-, ethyl esterCDA70611LZNSC-6753.alpha.-Bromopropionic acid ethyl ester
データベース識別子
- CAS
41978-69-2、535-11-5- PubChem CID
- 79040
- DTXSID
DTXSID90871746- UNII
- CDA70611LZ
- EC Number
- 208-609-5、255-601-2
- Nikkaji
- J60.782G
物性
構造計算による物性
- XLogP
- 1.7
- 極性表面積
- 26.3 Ų
- 水素結合供与体数
- 0
- 水素結合受容体数
- 2
- 回転可能結合数
- 3
- 重原子数
- 8
- 形式電荷
- 0
- 複雑度
- 82
実験および物理化学的性質
Physical DescriptionLiquid with a sharp pungent odor; Yellows on light exposure; [Merck Index] Clear light yellow liquid; [Sigma-Aldrich MSDS]
Kovats Retention Index
906；909；907
931
1327；1340
物理化学的性質
- 融点
- 25 °C · <25 °C
- 沸点
- 156 · 156-160 °C (lit.)
- 比重(密度)
- 1.394 g/mL · 1.394 g/mL at 25 °C (lit.)
- 屈折率
- 20 · n20/D 1.446(lit.)
- 闪点
- 125 °F · 125 °F
- 貯蔵温度
- 30 °C · Store below +30°C.
- 溶解性
- Chloroform (Slightly), Methanol (Slightly)
- 外見
- 液体
- 色
- 無色透明～ごくわずかに黄色
- 水溶解度
- 混和しない
- Merck
- 14 · 14,3772
- BRN
- 773920 · 773920
- Dielectric constant
- 9.3 · 9.3000000000000007
- 安定性
- Corrosive
- InChI
- 1S/C5H9BrO2/c1-3-8-5(7)4(2)6/h4H,3H2,1-2H3
- InChIKey
- ARFLASKVLJTEJD-UHFFFAOYSA-N
- SMILES
- CCOC(=O)C(C)Br
- CAS データベース
- 535 · 535-11-5(CAS DataBase Reference)
- NISTの化学物質情報
- 2 · Propanoic acid, 2-bromo-, ethyl ester(535-11-5)
- EPAの化学物質情報
- 2 · Propanoic acid, 2-bromo-, ethyl ester (535-11-5)
化学的性質
化学的特性clear colorless to very slightly yellow liquid
安全と法規制
GHS分類
GHS Classification
Danger
H226 (100%): Flammable liquid and vapor [Warning Flammable liquids]；H302 (10.6%): Harmful if swallowed [Warning Acute toxicity, oral]；H314 (69.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (13.6%): Causes skin irritation [Warning Skin corrosion/irritation]；H335 (12.1%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
P210, P233, P240, P241, P242, P243, P260, P261, P264, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P319, P321, P330, P332+P317, P362+P364, P363, P370+P378, P403+P233, P403+P235, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 66 reports by companies from 8 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
Regulatory Information
Chemical: Propanoic acid, 2-bromo-, ethyl ester
Status: Active Update: 10-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23965
Ethyl 2-bromopropionate: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses burns and lachrymation; Inhalation may cause corrosive injuries to upper respiratory tract; [Sigma-Aldrich MSDS] See Methyl dichloroacetate.
Hazard Classes and CategoriesFlam. Liq. 3 (100%)；Acute Tox. 4 (10.6%)；Skin Corr. 1B (69.7%)；Skin Irrit. 2 (13.6%)；STOT SE 3 (12.1%)
毒性情報
Adverse EffectsDermatotoxin - Skin burns.；Lacrimator (Lachrymator) - A substance that irritates the eyes and induces the flow of tears.
法規制情報
Regulatory Information
Chemical: Propanoic acid, 2-bromo-, ethyl ester
Status: Active Update: 10-08-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/23965
Ethyl 2-bromopropionate: Does not have an individual approval but may be used under an appropriate group standard
安全データ
- F
- 8-19
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- UA2451730
- ridadr
- UN 2920 8/PG 2
- 毒性
- LD50 orally in Rabbit: 281 mg/kg
- hs_code
- 29159080
- risk_code
- 10-34-36/37/38-20/22
- 化審法
- (2)-1179, (2)-2647
- 消防法
- 危-4-2-III
- hazard_code
- C,Xn
- safety_code
- 16-26-36/37/39-45-37/39
- hazard_class
- 3
- packing_group
- III
- Hazard Classifications
- Flam. Liq. 3Skin Corr. 1B
- ストレージクラス
- 3 - Flammable liquids
化学と産業
用途と製造
General Manufacturing InformationPropanoic acid, 2-bromo-, ethyl ester: ACTIVE
応用分野
用途有機合成原料。
使用Ethyl 2-Bromopropionate is an intermediate in the synthesis of organic compounds and pharmaceuticals.
調製方法
純化方法Wash the ester with saturated aqueous Na2CO3 (three times), 50% aqueous CaCl2 (three times) and saturated aqueous NaCl (twice). Dry with MgSO4, CaCl2 or CaCO3, and distil it. [Beils
上流・下流製品情報
上流原料
下流製品
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