Phenylpropynoic acid methyl ester

HCID 138378CAS 4891-38-7

기본 정보

표준 SMILES: COC(=O)C#Cc1ccccc1
InChIKey: JFGWPXKGINUNDH-UHFFFAOYSA-N
분자식: C10H8O2
평균 분자량: 160.17 g/mol
단동위원소 질량: 160.05242949

이름 및 식별자

우선 이름: Phenylpropynoic acid methyl ester
IUPAC: methyl 3-phenylprop-2-ynoate
영어명: METHYL PHENYLPROPIOLATE
분자식: C10H8O2
분자량: 160.17

이름 및 동의어

Methyl phenylpropiolate4891-38-7Phenylpropynoic acid methyl esterDTXSID10197637RefChem:861821DTXCID70120128628-345-8Methyl 3-phenylpropiolatemethyl 3-phenylprop-2-ynoateMFCD000416852-Propynoic acid, 3-phenyl-, methyl esterMethy phenylpropiolate

이름 더 보기

methylphenylpropynoateMETHYL-(PHENYLPROPIOLAT)MethylPhenylpropargylateMethyl 3-phenylpropynoateMethylPhenylpropiolate>

Methyl PhenylpropargylatePhenylpropiolic Acid Methyl EsterMethylphenYLpropaLATEMethyl phenylpropynoatePropiolic acid, phenyl-, methyl esterSCHEMBL124863Propiolic acid, 3-phenyl-, methyl esterSY049409

데이터베이스 식별자

CAS: 4891-38-7
PubChem CID: 138378
DTXSID: DTXSID10197637
EC Number: 628-345-8
Nikkaji: J45.120G

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 212

물리화학적 성질

녹는점: 26 °C · 26°C
끓는 점: 109 · 109-112 °C/2 mmHg (lit.)
밀도: 1.086 g/mL · 1.086 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.5590(lit.)
인화점: 230 °F · >230 °F
저장 조건: Inert atmosphere,Room Temperature
물리적 상태: 녹은 후에 액체
색상: 무색~담황색 투명
BRN: 472813 · 472813
InChI: 1S/C10H8O2/c1-12-10(11)8-7-9-5-3-2-4-6-9/h2-6H,1H3
InChIKey: JFGWPXKGINUNDH-UHFFFAOYSA-N
SMILES: COC(=O)C#Cc1ccccc1

화학적 성질

clear colorless to pale yellow liquid

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]

P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 1 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%)

안전 데이터

wgk: 3
HS 번호: 29163900
risk_code: 36/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2
스토리지 클래스: 10 - Combustible liquids

화학 및 산업

응용 분야

용도Methyl phenylpropiolate may be used in the synthesis of:bicyclohexadienescis-methyl cinnamate(E)-alkyl 3-(dialkoxyphosphoryl)-3-phenylacrylate derivatives

일반 설명Organoiron carbonyl complexes are obtained by reacting methyl phenylpropiolate with Fe2(CO)9.