아트로프산

Atropic acid

HCID 68114CAS 492-38-6

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: C=C(C(=O)O)c1ccccc1
InChIKey: ONPJWQSDZCGSQM-UHFFFAOYSA-N
분자식: C9H8O2
평균 분자량: 148.16 g/mol
단동위원소 질량: 148.0524295

이름 및 식별자

우선 이름: Atropic acid
IUPAC: 2-phenylprop-2-enoic acid
현지명: 아트로프산
영어명: Atropic acid
분자식: C9H8O2
분자량: 148.16

이름 및 동의어

Atropic acidAcrylic acid, 2-phenyl-2-Propenoic acid, 2-phenyl-alpha-Phenyl acrylic acidEINECS 207-753-6NSC 20987NSC-20987TW16UA35S0alpha-Toluic acid, alpha-methylene-ATROPIC ACID [MI].ALPHA.-METHYLENEBENZENEACETIC ACIDalpha-Methylenebenzeneacetic acid

이름 더 보기

아트로프산2-Phenylpropenoic acidAtropic Acid >10029 ATROPIC ACIDCinacalcet ImpurityIΑ-PHENYLACRYLIC ACIDAtropic acid，492-38-6Ipratropium Impurity D

RefChem:560335207-753-62-Phenylacrylic acid492-38-62-phenylprop-2-enoic acidMFCD00046531AtropicacidBenzeneacetic acid, .alpha.-methylene-

데이터베이스 식별자

CAS: 492-38-6
PubChem CID: 68114
DTXSID: DTXSID3075418
UNII: TW16UA35S0
EC Number: 207-753-6
Nikkaji: J70.977H

물성

구조 계산 물성

XLogP: 2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 166

물리화학적 성질

녹는점: 106 · 106-107°
끓는 점: 267 ° · bp ~267° with partial decompn
밀도: 1.0061 · 1.0061 (rough estimate)
굴절률: 1.5049 · 1.5049 (estimate)
저장 조건: 2 · 2-8°C
용해도: DMSO(약간 용해됨), 메탄올(약간 용해됨)
물리적 상태: 고체
산도 계수 (pKa): 3.86 · 3.86±0.11(Predicted)
색상: 흰색에서 황백색까지
수용성: 1.3 g/L · 1.3g/L(20℃)
Merck: 14 · 14,874
안정성: 감광성
주요 응용: 제약소분자 약용
InChI: 1S/C9H8O2/c1-7(9(10)11)8-5-3-2-4-6-8/h2-6H,1H2,(H,10,11)
InChIKey: ONPJWQSDZCGSQM-UHFFFAOYSA-N
SMILES: OC(=O)C(=C)c1ccccc1
NIST: Benzeneacetic acid, «alpha»-methylene-(492-38-6)
EPA: Benzeneacetic acid, .alpha.-methylene- (492-38-6)

화학적 성질

White to Off-White Solid.

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 9 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 05-09-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/17944

Hazard Classes and CategoriesAcute Tox. 4 (33.3%)

안전 데이터

wgk: WGK 3
HS 번호: 29163990
risk_code: 36/37/38
safety_code: 26-36/37/39
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도Atropic acid is an Impurity of Ipratropium bromide and Atropine Sulfate. Atropic acid and β,β-dimethylatropic acid are plant growth regulators.

제조 방법 · 1건

The synthesis of atropic acid involves several steps. Firstly, tropic acid is oxidized with hot KMnO4 to form benzoic acid. Secondly, tropic acid reacted with HBr to produce C9H9O2Br. Thirdly, C9H9O2Br is reacted with alcoholic KOH to yield atropic acid, C9H8O2. Finally, atropic acid is catalytically hydrogenated to form hydratropic acid, C9H10O2.