Benzeneacetic acid, 4-ethoxy-

HCID 78631CAS 4919-33-9

기본 정보

표준 SMILES: CCOc1ccc(CC(=O)O)cc1
InChIKey: ZVVWZNFSMIFGEP-UHFFFAOYSA-N
분자식: C10H12O3
평균 분자량: 180.2 g/mol
단동위원소 질량: 180.07864424

이름 및 식별자

우선 이름: Benzeneacetic acid, 4-ethoxy-
IUPAC: 2-(4-ethoxyphenyl)acetic acid
영어명: 4-ETHOXYPHENYLACETIC ACID
분자식: C10H12O3
분자량: 180.2

이름 및 동의어

4-Ethoxyphenylacetic acidBenzeneacetic acid, 4-ethoxy-Pinstatic acidEINECS 225-545-3DTXSID6063648RefChem:562867DTXCID5040673225-545-34919-33-92-(4-ethoxyphenyl)acetic acid(4-ethoxyphenyl)acetic acidp-Ethoxyphenylacetic acid

이름 더 보기

ASISCHEM D13368VITAS-BB TBB000370RARECHEM AL BO 0341P-ETHOXY-A-TOLUIC ACID4-ethoxy-benzeneaceticaci2-(4-ethoxyphenyl)acetate

MFCD000043462-(4-Ethoxyphenyl)ethanoic Acidpara-Ethoxyphenylacetic acidYI6MJV8YN5HCREnamine_0048284-Ethoxybenzeneacetic acip-ethoxyphenyl acetic acid

데이터베이스 식별자

CAS: 4919-33-9
PubChem CID: 78631
DTXSID: DTXSID6063648
UNII: MJV8YN5HCR
EC Number: 225-545-3
Nikkaji: J5.200K

물성

구조 계산 물성

XLogP: 1.9
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 4
무거운 원자 수: 13
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 87 · 87-90 °C(lit.)
끓는 점: 318.5 · 318.5±17.0℃ (760 Torr)
밀도: 1.144 · 1.144±0.06 g/cm3 (20 ºC 760 Torr)
굴절률: 1.543 · 1.5430 (estimate)
인화점: 125.8 · 125.8±14.4℃
저장 조건: Sealed in dry,Room Temperature
물리적 상태: 결정성 분말
산도 계수 (pKa): 4.46 · 4.46±0.10(Predicted)
색상: 흰색에서 베이지색
BRN: 1103143 · 1103143
InChI: InChI=1S/C10H12O3/c1-2-13-9-5-3-8(4-6-9)7-10(11)12/h3-6H,2,7H2,1H3,(H,11,12)
InChIKey: ZVVWZNFSMIFGEP-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(OCC)C=C1
EPA: 4 · Benzeneacetic acid, 4-ethoxy- (4919-33-9)

화학적 성질

white to beige crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 5 reports by companies from 2 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.