12-Mercaptododecanoic acid

HCID 566670CAS 82001-53-4

기본 정보

표준 SMILES: O=C(O)CCCCCCCCCCCS
InChIKey: SDAWVOFJSUUKMR-UHFFFAOYSA-N
분자식: C12H24O2S
평균 분자량: 232.38 g/mol
단동위원소 질량: 232.14970101

이름 및 식별자

우선 이름: 12-Mercaptododecanoic acid
IUPAC: 12-sulfanyldodecanoic acid
영어명: 12-Mercaptododecanoic acid
분자식: C12H24O2S
분자량: 232.38

이름 및 동의어

12-Mercaptododecanoic acid82001-53-4DTXSID70340708RefChem:437346DTXCID50291789625-360-112-Sulfanyldodecanoic acidDodecanoic acid, 12-mercapto-12-Mercaptododecanic Acid12-Sulfanyldodecanoic acid #SCHEMBL41249612-mercapto-1-dodecanoic acid

이름 더 보기

12-Mercaptododecanoic acid 96%12-Mercaptododecanoic acid ,97%12-Mercaptododecanoic acid, 96%12-Mercaptododecanoic acid, 99%AR-1H3097MFCD08705252AKOS028108696AS-92264

데이터베이스 식별자

CAS: 82001-53-4
PubChem CID: 566670
DTXSID: DTXSID70340708
EC Number: 625-360-1
Nikkaji: J691.364D

물성

구조 계산 물성

XLogP: 4.6
극성 표면적: 38.3 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 3
회전 가능 결합 수: 11
무거운 원자 수: 15
형식 전하: 0
복잡도: 149

물리화학적 성질

녹는점: 46 · 46-50 °C
끓는 점: 366.5 · 366.5±15.0 °C(Predicted)
밀도: 0.987 · 0.987±0.06 g/cm3(Predicted)
인화점: 110 ℃ · >110℃
저장 조건: 2 · 2-8°C
산도 계수 (pKa): 4.78 · 4.78±0.10(Predicted)
물리적 상태: solid
InChI: 1S/C12H24O2S/c13-12(14)10-8-6-4-2-1-3-5-7-9-11-15/h15H,1-11H2,(H,13,14)
InChIKey: SDAWVOFJSUUKMR-UHFFFAOYSA-N
SMILES: OC(=O)CCCCCCCCCCCS

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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
ridadr: UN 3335
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도This compound is used to produce hydrophilic SAMs. The resulting monolayers which are terminated with carboxylic acids can be further functionalized to introduce more complex end groups. Used in a study of the effect of molecular structure on the precision of copper-bound α,ω-mercaptoalkanoic acid "molecular ruler" stacks.

일반 설명12-Mercaptododecanoic acid (MDA) is a carboxylic acid terminated thiol that forms self-assembled monolayers (SAMs) on a variety of surfaces. It provides a blocking effect and immobilizes the surface atoms.