(tert-Butoxycarbonylmethyl)triphenylphosphonium Bromide

HCID 2733853CAS 59159-39-6

기본 정보

표준 SMILES: CC(C)(C)OC(=O)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
InChIKey: ZGLFRTJDWWKIAK-UHFFFAOYSA-M
분자식: C24H26BrO2P
평균 분자량: 457.3 g/mol
단동위원소 질량: 456.08538

이름 및 식별자

우선 이름: (tert-Butoxycarbonylmethyl)triphenylphosphonium Bromide
IUPAC: [2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-triphenylphosphanium bromide
영어명: (tert-Butoxycarbonylmethyl)triphenylphosphanium bromide
분자식: C24H26BrO2P
분자량: 457.34

이름 및 동의어

(tert-Butoxycarbonylmethyl)triphenylphosphonium bromideRefChem:408456628-357-359159-39-6(2-(tert-Butoxy)-2-oxoethyl)triphenylphosphonium bromideMFCD00075527SCHEMBL629737Phosphonium, [2-(1,1-dimethylethoxy)-2-oxoethyl]triphenyl-, bromide(Boc-methyl)triphenylphosphonium bromide[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-triphenylphosphanium;bromide[2-(tert-Butoxy)-2-oxoethyl]triphenylphosphonium BromideZGLFRTJDWWKIAK-UHFFFAOYSA-M

이름 더 보기

NSC 82468carbo-tert-butoxymethyl triphenylphospT-butoxycarbonylMethyltriphenylphosphoniuMbroMidetert-Butoxycarbonylmethyltriphenylphosphoniumbromcarbo-tert-butoxymethyl triphenylphosphonium bromide(tert-Butoxycarbonylmethyl)triphenylphosphanium bromide

(2-tert-butoxy-2-oxo-ethyl)-triphenyl-phosphonium;bromideDTXSID00370018NSC82468NSC-82468AKOS008901294CS-W009646SY060199B3928

데이터베이스 식별자

CAS: 59159-39-6
PubChem CID: 2733853
DTXSID: DTXSID00370018
EC Number: 628-357-3

물성

구조 계산 물성

극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 7
무거운 원자 수: 28
형식 전하: 0
복잡도: 418

물리화학적 성질

녹는점: 178 °C · 178 °C (dec.)(lit.)
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 4631405 · 4631405
InChI: 1S/C24H26O2P.BrH/c1-24(2,3)26-23(25)19-27(20-13-7-4-8-14-20,21-15-9-5-10-16-21)22-17-11-6-12-18-22;/h4-18H,19H2,1-3H3;1H/q+1;/p-1
InChIKey: ZGLFRTJDWWKIAK-UHFFFAOYSA-M
SMILES: [Br-].CC(C)(C)OC(=O)C[P+](c1ccccc1)(c2ccccc2)c3ccccc3

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.8%)

안전 데이터

wgk: 3
HS 번호: 29319019
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도Reactant for:Rhodium-catalyzed asymmetric hydrogenation reactionsWittig reactionWittig methylenationPreparation of N-(phenylmethyl)-cis-pyrrolidinediacetic acid esters via double aza-Michael addition reactionStereoselective preparation of of α-fluoro-α,β-unsaturated esters via deprotonation, followed by fluorination and stereoselective Wittig olefination with aldehydesWittig chain extension reactions