2-Bromohexanoic acid (HCID 12013)

名称と識別子

優先名称: 2-Bromohexanoic acid
IUPAC: 2-bromohexanoic acid
現地名: 2-ブロモヘキサン酸
英語名: DL-2-Bromohexanoic acid
分子式: C6H11BrO2
分子量: 195.05

名称と別名

2-BROMOHEXANOIC ACID616-05-72-Bromocaproic acidHexanoic acid, 2-bromo-alpha-Bromohexanoic acidalpha-Bromo-n-caproic acidalpha-Bromocaproic acid.alpha.-Bromo-n-caproic acid99GKX2FXIB.alpha.-Bromohexanoic acidEINECS 210-461-1NSC 73987

名称をさらに表示

2-ブロモヘキサン酸αブロモカプロン酸2-ブロモカプロン酸BROMOHEXANOIC ACID2-bromocaproic2-BROMOHEXANOATE2-bromo-hexanoicaciDL-2-Bromohexanoic aDL-2-BromohexanoicaciDL-a-Bromocaproic acida-Bromo-n-caproic Acid2-Bromo-n-caproic acid

AI3-11171hexanoic acid, 2-bromoNSC-73987DTXSID50883244DL-.ALPHA.-BROMOCAPROIC ACID.ALPHA.-BROMO-N-CAPROIC ACID [MI]RefChem:467265DL-ALPHA-BROMOCAPROIC ACID

データベース識別子

CAS: 616-05-7
PubChem CID: 12013
DTXSID: DTXSID50883244
UNII: 99GKX2FXIB
EC Number: 210-461-1
Nikkaji: J54.006D

物性

構造計算による物性

XLogP: 2.4
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 4
重原子数: 9
形式電荷: 0
複雑度: 93.1

物理化学的性質

融点: 4 °C · 4 °C
沸点: 136 · 136-138 °C/18 mmHg (lit.)
比重(密度): 1.37 g/mL · 1.37 g/mL at 25 °C (lit.)
屈折率: 20 · n20/D 1.472(lit.)
闪点: 230 °F · >230 °F
貯蔵温度: 2 · under inert gas (nitrogen or Argon) at 2-8°C
溶解性: アルコール: 可溶(lit.)
外見: 液体
酸解離定数(Pka): 2.97 · 2.97±0.21(Predicted)
色: クリアライトブラウン～ブラウン
水溶解度: 溶ける
Merck: 14 · 14,1415
BRN: 1721762 · 1721762
InChI: 1S/C6H11BrO2/c1-2-3-4-5(7)6(8)9/h5H,2-4H2,1H3,(H,8,9)
InChIKey: HZTPKMIMXLTOSK-UHFFFAOYSA-N
SMILES: CCCCC(Br)C(O)=O
CAS データベース: 616 · 616-05-7(CAS DataBase Reference)
NISTの化学物質情報: 2 · Hexanoic acid, 2-bromo-(616-05-7)
EPAの化学物質情報: 2 · 2-Bromohexanoic acid (616-05-7)

化学的性質

化学的特性clear light brown to brown liquid

安全と法規制

GHS分類

GHS Classification · 4 件

Danger

H302+H312+H332 (32.6%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P308+P316, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 86 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (93%)

安全データ

wgk: 3
tsca: TSCA listed
ridadr: UN 3265 8/PG 2
hs_code: 29159000
risk_code: 20/21/22-34-22
化審法: (2)-3249
消防法: 危-4-3-III
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
packing_group: II
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Corr. 1B
ストレージクラス: 8A - Combustible corrosive hazardous materials

化学と産業

用途と製造

General Manufacturing InformationHexanoic acid, 2-bromo-: ACTIVE

応用分野

使用2-Bromohexanoic acid was used as an internal standard in the determination of trans,trans-muconic acid (t,t-MA) in urine by GC-MS method.

一般的な説明The reaction of 2-bromohexanoic acid (2-bromocaproic acid) with 6-(5,6-dipentyl-1,2,4-triazin-3-yl)-2,2′-bipyridine and Cm(III) was studied.