CAS 1878-81-5 (p-Acetylphenoxy)acetic acid (HCID 74655)

기본 정보

CAS: 1878-81-5
표준 SMILES: CC(=O)c1ccc(OCC(=O)O)cc1
InChIKey: KMXZEXUYXUMHEQ-UHFFFAOYSA-N
분자식: C10H10O4
평균 분자량: 194.18 g/mol
단동위원소 질량: 194.0579088

이름 및 식별자

우선 이름: (p-Acetylphenoxy)acetic acid
IUPAC: 2-(4-acetylphenoxy)acetic acid
영어명: 4-Acetylphenoxyacetic acid
분자식: C10H10O4
분자량: 194.18

이름 및 동의어

(p-Acetylphenoxy)acetic acidAcetic acid, (4-acetylphenoxy)-EINECS 217-524-2AI3-15464DTXSID60172090NSC 9356RefChem:406792DTXCID9094581217-524-21878-81-54-Acetylphenoxyacetic acid2-(4-acetylphenoxy)acetic acid

이름 더 보기

AI315464AI3 15464AKOS BB-94442-(4-acetylphenoxy)acetate2-(4-acetylphenoxy)aceticaci4-ethylacylphenoxyacetic acid

(4-Acetylphenoxy)acetic AcidAcetic acid, 2-(4-acetylphenoxy)-P-ACETYLPHENOXYACETIC ACIDMFCD00014363D7E8EH5KLBCHEMBL84623(4-Acetylphenyloxy)acetic acid(4-Acetyl-phenoxy)-acetic acid

데이터베이스 식별자

CAS: 1878-81-5
PubChem CID: 74655
DTXSID: DTXSID60172090
ChEMBL: CHEMBL84623
UNII: D7E8EH5KLB
EC Number: 217-524-2
Nikkaji: J199.694K

물성

구조 계산 물성

XLogP: 0.9
극성 표면적: 63.6 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 4
무거운 원자 수: 14
형식 전하: 0
복잡도: 216

실험 및 물리화학적 성질

LogP1.08

Endocrine DisruptorsPotential endocrine disrupting compound

물리화학적 성질

녹는점: 175 · 175-177 °C (dec.) (lit.)
용해도: 25 mg/mL, · 메탄올: 용해성25mg/mL, 투명, 무색 내지 희미한 노란색
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
BRN: 1956136 · 1956136
InChI: 1S/C10H10O4/c1-7(11)8-2-4-9(5-3-8)14-6-10(12)13/h2-5H,6H2,1H3,(H,12,13)
InChIKey: KMXZEXUYXUMHEQ-UHFFFAOYSA-N
SMILES: CC(=O)c1ccc(OCC(O)=O)cc1

화학적 성질

Off-white crystalline powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/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 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
HS 번호: 29183000
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-Acetylphenoxyacetic acid is suitable as a test compound in the study of phenylacetic acid transport system (PATS) of Pseudomonas putida U by the aerobic catabolism of phenylacetic acid derivative used as the sole carbon source.

일반 설명4-Acetylphenoxyacetic acid is a phenoxyacetic acid derivative. It has been synthesized by employing para-acetyl phenol as starting reagent.