2-Bromododecanoic acid

HCID 66980CAS 111-56-8

기본 정보

표준 SMILES: CCCCCCCCCCC(Br)C(=O)O
InChIKey: HXKXBCBZXXQPPD-UHFFFAOYSA-N
분자식: C12H23BrO2
평균 분자량: 279.21 g/mol
단동위원소 질량: 278.08814208

이름 및 식별자

우선 이름: 2-Bromododecanoic acid
IUPAC: 2-bromododecanoic acid
영어명: 2-Bromododecanoic acid
분자식: C12H23BrO2
분자량: 279.21

이름 및 동의어

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

이름 더 보기

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

데이터베이스 식별자

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

물성

구조 계산 물성

XLogP: 5.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 10
무거운 원자 수: 15
형식 전하: 0
복잡도: 160

실험 및 물리화학적 성질

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

물리화학적 성질

녹는점: 30 · 30-32 °C
끓는 점: 157 · 157-159 °C (2 mmHg)
밀도: 1.2688 · 1.2688 (rough estimate)
굴절률: 1.482 · 1.4820 (estimate)
저장 조건: 2 · 2-8°C
용해도: 1 g/10mL, · 메탄올: 용해성1g/10mL, 투명, 무색
산도 계수 (pKa): 2.97 · 2.97±0.21(Predicted)
물리적 상태: 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: 2 · Dodecanoic acid, 2-bromo- (111-56-8)

화학적 성질

off-white to slightly brown crystalline

안전 및 규제

GHS 분류

GHS Classification · 4건

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.

유해성 정보

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%)

안전 데이터

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
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationDodecanoic acid, 2-bromo-: INACTIVE

응용 분야

용도2-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.