2-ブロモドデカン酸

2-Bromododecanoic acid

HCID 66980CAS 111-56-8

部分構造検索類似構造を探す

基本情報

標準SMILES: CCCCCCCCCCC(Br)C(=O)O
InChIKey: HXKXBCBZXXQPPD-UHFFFAOYSA-N
分子式: C12H23BrO2
平均分子量: 279.21 g/mol
単同位体質量: 278.08814208

名称と識別子

優先名称: 2-Bromododecanoic acid
IUPAC: 2-bromododecanoic acid
現地名: 2-ブロモドデカン酸
英語名: 2-Bromododecanoic acid
分子式: C12H23BrO2
分子量: 279.21

名称と別名

2-Bromododecanoic acid111-56-8Dodecanoic acid, 2-bromo-2-BromododecanoateDTXSID60870463RefChem:467243DTXCID80818185203-882-72-Bromolauric acid2-Bromododecanoicacid2-bromo-dodecanoic acid.alpha.-Bromolauric acid

名称をさらに表示

2-ブロモドデカン酸2-ブロモラウリン酸2-bromo-dodecanoicaci2-Bromolauric acid,98%2-Bromododecanoic acid >=98.0%2-Bromolauric acid2-Bromododecanoic acid

MFCD00021693201417-52-9alpha-Bromolauricalpha-Bromolauric acidbromododecanoic acidEINECS 203-882-7.alpha.-BromolauricNSC 79886

データベース識別子

CAS: 111-56-8
PubChem CID: 66980
DTXSID: DTXSID60870463
EC Number: 203-882-7
Nikkaji: J193.595J

物性

構造計算による物性

XLogP: 5.7
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: 10
重原子数: 15
形式電荷: 0
複雑度: 160

実験および物理化学的性質

LipidsFatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Halogenated fatty acids [FA0109]

物理化学的性質

融点: 30 · 30-32 °C
沸点: 157 · 157-159 °C (2 mmHg)
比重(密度): 1.2688 · 1.2688 (rough estimate)
屈折率: 1.482 · 1.4820 (estimate)
貯蔵温度: 2 · 2-8°C
溶解性: 1 g/10mL · メタノール：可溶1g/10mL 無色透明
酸解離定数(Pka): 2.97 · 2.97±0.21(Predicted)
外見: solid
BRN: 1774990 · 1774990
InChI: 1S/C12H23BrO2/c1-2-3-4-5-6-7-8-9-10-11(13)12(14)15/h11H,2-10H2,1H3,(H,14,15)
InChIKey: HXKXBCBZXXQPPD-UHFFFAOYSA-N
SMILES: CCCCCCCCCCC(Br)C(O)=O
EPAの化学物質情報: 2 · Dodecanoic acid, 2-bromo- (111-56-8)

化学的性質

化学的特性off-white to slightly brown crystalline

安全と法規制

GHS分類

GHS Classification · 4 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

危険有害性情報

Regulatory InformationChemical: Dodecanoic acid, 2-bromo-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

安全データ

wgk: 3
tsca: TSCA listed
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
ストレージクラス: 11 - Combustible Solids

化学と産業

用途と製造

General Manufacturing InformationDodecanoic acid, 2-bromo-: INACTIVE

応用分野

使用2-Bromododecanoic acid was used in the synthesis of carboxylic amphoteric surfactants containing ether tertiary amino and carboxylic groups. It was also used in the synthesis of C12-lipoamino acid.