4-((트리메틸실릴)에티닐)벤조산

4-[(Trimethylsilyl)ethynyl]benzoic acid

HCID 13628190CAS 16116-80-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C[Si](C)(C)C#Cc1ccc(C(=O)O)cc1
InChIKey: GUFYYXWHDBOLBG-UHFFFAOYSA-N
분자식: C12H14O2Si
평균 분자량: 218.32 g/mol
단동위원소 질량: 218.07630622

이름 및 식별자

우선 이름: 4-[(Trimethylsilyl)ethynyl]benzoic acid
IUPAC: 4-(2-trimethylsilylethynyl)benzoic acid
현지명: 4-((트리메틸실릴)에티닐)벤조산
영어명: 4-((Trimethylsilyl)ethynyl)benzoic acid
분자식: C12H14O2Si
분자량: 218.32

이름 및 동의어

16116-80-64-[(Trimethylsilyl)ethynyl]benzoic acid4-((Trimethylsilyl)ethynyl)benzoic acidDTXSID20545387RefChem:286485DTXCID50496171812-760-84-[2-(trimethylsilyl)ethynyl]benzoic acid4-(2-trimethylsilylethynyl)benzoic acidMFCD06203324Benzoic acid, 4-[2-(trimethylsilyl)ethynyl]-4-((Trimethylsilyl)ethynyl)benzoicacid

이름 더 보기

4-((트리메틸실릴)에티닐)벤조산4-[(Trimethylsilyl)ethynyl]benzoic acid, CAS 16116-80-6

4-(Trimethylsilylethynyl)benzoic acidSCHEMBL6036758GUFYYXWHDBOLBG-UHFFFAOYSA-N4-trimethylsilylethynylbenzoic acidAC4595SBB0526214-(trimethylsilyl)ethynylbenzoic acid;AKOS015908807

데이터베이스 식별자

CAS: 16116-80-6
PubChem CID: 13628190
DTXSID: DTXSID20545387
EC Number: 812-760-8
Nikkaji: J2.632.336C

물성

구조 계산 물성

극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 15
형식 전하: 0
복잡도: 295

물리화학적 성질

녹는점: 154 · 154-158°C
끓는 점: 299.3 · 299.3±32.0 °C(Predicted)
밀도: 1.08 · 1.08±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
물리적 상태: Pale cream/peach, shiny flakes
산도 계수 (pKa): 3.91 · 3.91±0.10(Predicted)
InChI: 1S/C12H14O2Si/c1-15(2,3)9-8-10-4-6-11(7-5-10)12(13)14/h4-7H,1-3H3,(H,13,14)
InChIKey: GUFYYXWHDBOLBG-UHFFFAOYSA-N
SMILES: C[Si](C)(C)C#Cc1ccc(cc1)C(O)=O

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 29 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.