CAS 1117-71-1 2-Butenoic acid, 4-bromo-, methyl ester (HCID 5369175)

名称と識別子

優先名称: 2-Butenoic acid, 4-bromo-, methyl ester
IUPAC: methyl (E)-4-bromobut-2-enoate
現地名: γ-ブロモクロトン酸メチル
英語名: Methyl 4-bromocrotonate
分子式: C5H7BrO2
分子量: 179.01

名称と別名

Methyl 4-bromocrotonate6000-00-6Methyl 4-bromo-2-butenoateMethyl gamma-bromocrotonate2-Butenoic acid, 4-bromo-, methyl esterEINECS 214-251-0NSC 77073CROTONIC ACID, 4-BROMO-, METHYL ESTERBRN 1745755Methyl (2E)-4-bromo-2-butenoateDTXSID601304209DTXSID8061503

名称をさらに表示

4-ブロモクロトン酸メチルγ-ブロモクロトン酸メチル(E)-4-ブロモ-2-ブテン酸メチルメチル TRANS-4-ブロモ-2-ブテノアートメチル (2E)-4-ブロモブタ-2-エノアートmethyl (E)-4-bromobut-2-enoate(E)-Methyl 4-bromocrotonateMethyl (E)-4-bromo-2-butenoateNeratinib Impurity 37TRANS-METHYL-4-BROMOCROTONATEMethyl (2E)-4-bromobut-2-enoateMETHYL TRANS-4-BROMO-2-BUTENOATEMethyl trans-4-bromocrotonate 97%4-BROMOCROTONIC ACID METHYL ESTERtrans-Methyl-4-bromocrotonate, 97 %

Methyl 4bromo2butenoateMethyl gammabromocrotonateRefChem:468047DTXCID2033237DTXCID00210864Crotonic acid, 4bromo, methyl ester2Butenoic acid, 4bromo, methyl ester214-251-0

データベース識別子

CAS: 1117-71-1、6000-00-6
PubChem CID: 5369175
DTXSID: DTXSID601304209
ChEMBL: CHEMBL3273389
UNII: ZBZ37EM8UL
EC Number: 214-251-0、629-529-0
Nikkaji: J149.921A、J48.573J

物性

構造計算による物性

XLogP: 1.1
極性表面積: 26.3 Å²
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: 98.6

実験および物理化学的性質

Chemical ClassesOther Classes -> Halogenated Esters

SpringerMaterials PropertiesChemical shift

Physical DescriptionColorless liquid; [Alfa Aesar MSDS]

物理化学的性質

融点: 83 · 83-85℃
沸点: 83 · 83-85 °C13 mm Hg(lit.)
比重(密度): 1.522 g/mL · 1.522 g/mL at 25 °C(lit.)
屈折率: 20 · n20/D 1.501
闪点: 197 °F · 197 °F
貯蔵温度: 2 · 2-8°C
溶解性: クロロホルム（微量）、メタノール（微量）
外見: 油
色: 無色
BRN: 1745755 · 1745755
InChI: InChI=1S/C5H7BrO2/c1-8-5(7)3-2-4-6/h2-3H,4H2,1H3/b3-2+
InChIKey: RWIKCBHOVNDESJ-NSCUHMNNSA-N
SMILES: C(OC)(=O)/C=C/CBr
CAS データベース: 6000 · 6000-00-6(CAS DataBase Reference)

化学的性質

化学的特性light yellow liquid

安全と法規制

GHS分類

GHS Classification · 6 件

Danger

H314 (14.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P332+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (97.6%): Causes skin irritation [Warning Skin corrosion/irritation]

危険有害性情報

Regulatory Information2-Butenoic acid, 4-bromo-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryIntravenous LD50 (mouse) = 56 mg/kg; [RTECS] Causes burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS]

Hazard Classes and Categories · 2 件

Skin Corr. 1B (14.9%)

Skin Irrit. 2 (97.6%)

毒性情報

Adverse EffectsDermatotoxin - Skin burns.

安全データ

F: 8-9
wgk: 3
rtecs: GQ3120000
hs_code: 29161900
risk_code: 37/38-41-36/37/38
hazard_code: Xi
safety_code: 26-39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 10 - Combustible liquids

化学と産業

用途と製造

General Manufacturing Information2-Butenoic acid, 4-bromo-, methyl ester: ACTIVE

応用分野

使用Methyl trans-4-bromo-2-butenoate (Methyl 4-bromocrotonate) was used in the synthesis of highly substituted benzoxepines or benzopyrans and L-α-amino [4,5-3H]adipic acid.