4-벤질록시-3-메톡시페닐아세트산

4-Benzyloxy-3-methoxyphenylacetic Acid

HCID 297964CAS 29973-91-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: COc1cc(CC(=O)O)ccc1OCc1ccccc1
InChIKey: AYCIHUSEBJLTBF-UHFFFAOYSA-N
분자식: C16H16O4
평균 분자량: 272.29 g/mol
단동위원소 질량: 272.10485899

이름 및 식별자

우선 이름: 4-Benzyloxy-3-methoxyphenylacetic Acid
IUPAC: 2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid
현지명: 4-벤질록시-3-메톡시페닐아세트산
영어명: 4-Benzyloxy-3-methoxyphenylacetic acid
분자식: C16H16O4
분자량: 272.3

이름 및 동의어

4-Benzyloxy-3-methoxyphenylacetic acidDTXSID20305165RefChem:518526DTXCID30256295688-822-129973-91-92-(4-(benzyloxy)-3-methoxyphenyl)acetic acid2-(3-methoxy-4-phenylmethoxyphenyl)acetic acid2-[4-(benzyloxy)-3-methoxyphenyl]acetic acid[4-(benzyloxy)-3-methoxyphenyl]acetic acidMFCD00185562(4-benzyloxy-3-methoxy-phenyl)-acetic acid

이름 더 보기

4-벤질록시-3-메톡시페닐아세트산NSC 169521RARECHEM AL BO 1518

3-Methoxy-4-benzyloxphenylacetic Acid; NSC 169521Benzeneacetic acid, 3-methoxy-4-(phenylmethoxy)-NSC169521Maybridge3_000484Oprea1_036792MLS000849836SCHEMBL1114985CHEMBL1715051

데이터베이스 식별자

CAS: 29973-91-9
PubChem CID: 297964
DTXSID: DTXSID20305165
ChEMBL: CHEMBL1715051
EC Number: 688-822-1
Nikkaji: J1.583.895G

물성

구조 계산 물성

XLogP: 2.6
극성 표면적: 55.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 6
무거운 원자 수: 20
형식 전하: 0
복잡도: 299

실험 및 물리화학적 성질

LogP2.59

물리화학적 성질

녹는점: 100 · 100-102 °C (lit.)
끓는 점: 440.1 · 440.1±35.0 °C(Predicted)
밀도: 1 · 1+-.0.06 g/cm3(Predicted)
산도 계수 (pKa): 4.33 · 4.33±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
InChI: 1S/C16H16O4/c1-19-15-9-13(10-16(17)18)7-8-14(15)20-11-12-5-3-2-4-6-12/h2-9H,10-11H2,1H3,(H,17,18)
InChIKey: AYCIHUSEBJLTBF-UHFFFAOYSA-N
SMILES: COc1cc(CC(O)=O)ccc1OCc2ccccc2

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (97.5%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (97.5%)

안전 데이터

wgk: 3
HS 번호: 2918999090
risk_code: 36/37/38-41-37/38-22
hazard_code: Xi,Xn
safety_code: 26-36
Hazard Classifications: Acute Tox. 4 OralEye Dam. 1Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-Benzyloxy-3-methoxyphenylacetic acid may be used as one of the reactant in the synthesis of 1,2-bis(4-benzyloxy-3-methoxyphenyl)-3-hydroxy-propionic acid.

일반 설명4-Benzyloxy-3-methoxyphenylacetic acid is an aromatic phenyl acetic acid. It has been synthesized by the benzylation of 4-hydroxy-3-methoxyphenylacetic acid.