4-N-부톡시페닐아세트산

Acetic acid, (p-butoxyphenyl)-

HCID 78304CAS 4547-57-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: CCCCOc1ccc(CC(=O)O)cc1
InChIKey: KLJMYYFCWBVKEE-UHFFFAOYSA-N
분자식: C12H16O3
평균 분자량: 208.25 g/mol
단동위원소 질량: 208.10994437

이름 및 식별자

우선 이름: Acetic acid, (p-butoxyphenyl)-
IUPAC: 2-(4-butoxyphenyl)acetic acid
현지명: 4-N-부톡시페닐아세트산
영어명: 4-n-Butoxyphenylacetic acid
분자식: C12H16O3
분자량: 208.25

이름 및 동의어

4547-57-34-Butoxyphenylacetic acid4-n-Butoxyphenylacetic acidBenzeneacetic acid, 4-butoxy-Acetic acid, (p-butoxyphenyl)-p-Butoxyphenylacetic acid4-Butoxybenzeneacetic acid(p-Butoxyphenyl)acetic acidEINECS 224-904-1BRN 11055345P55RDR58CDTXSID00196518

이름 더 보기

4-N-부톡시페닐아세트산RARECHEM AL BO 0483TIMTEC-BB SBB007692Bufexamac impurity ABufexamac EP Impurity AButoxyphenyl acetic acidBufexamac impurity A CRS4-butoxybenzeneaceticacid

4-N-BUTOXYBENZENEACETIC ACIDBENZENEACETIC ACID, P-BUTOXY-ACETIC ACID, (4-BUTOXYPHENYL)-RefChem:552009DTXCID40119009Benzeneacetic acid, 4-butoxy-(9CI)224-904-12-(4-butoxyphenyl)acetic acid

데이터베이스 식별자

CAS: 4547-57-3
PubChem CID: 78304
DTXSID: DTXSID00196518
UNII: 5P55RDR58C
EC Number: 224-904-1
Nikkaji: J27.556E

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 6
무거운 원자 수: 15
형식 전하: 0
복잡도: 183

물리화학적 성질

녹는점: 82 · 82-88 °C
끓는 점: 86 · 86-87 °C(Press: 1 Torr)
밀도: 1.093 · 1.093±0.06 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.45 · 4.45±0.10(Predicted)
색상: 흰색에서 밝은 노란색
BRN: 1105534 · 1105534
InChI: 1S/C12H16O3/c1-2-3-8-15-11-6-4-10(5-7-11)9-12(13)14/h4-7H,2-3,8-9H2,1H3,(H,13,14)
InChIKey: KLJMYYFCWBVKEE-UHFFFAOYSA-N
SMILES: CCCCOc1ccc(CC(O)=O)cc1

화학적 성질

White to off-white powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (97.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (95.7%): 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 46 reports by companies from 6 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.