Benzeneacetic acid, 4-(1,1-dimethylethyl)-

HCID 118343

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 32857-63-9
표준 SMILES: CC(C)(C)c1ccc(CC(=O)O)cc1
InChIKey: RUAYXHSDAMWEDR-UHFFFAOYSA-N
분자식: C12H16O2
평균 분자량: 192.25 g/mol
단동위원소 질량: 192.11502975

이름 및 식별자

우선 이름: Benzeneacetic acid, 4-(1,1-dimethylethyl)-
IUPAC: 2-(4-tert-butylphenyl)acetic acid
영어명: 4-tert-Butylphenylacetic acid
분자식: C12H16O2
분자량: 192.25

이름 및 동의어

4-tert-Butylphenylacetic acid32857-63-9Benzeneacetic acid, 4-(1,1-dimethylethyl)-4-(1,1-Dimethylethyl)benzeneacetic acidEINECS 251-264-0DTXSID9067728RefChem:562860DTXCID0038592251-264-0(4-tert-Butylphenyl)acetic acid2-(4-(tert-Butyl)phenyl)acetic acid2-(4-tert-butylphenyl)acetic acid

이름 더 보기

BTS-10335ASISCHEM Y85510RARECHEM AL BO 0709ButylphenylessigsurecaPhenylacetic acid tert-butyl2-(4-tert-butylphenyl)acetatep-tert-Butylphenylacetic acid4-Tert-Butylbenzeneacetic Acid

MFCD000825934-t-Butylphenylacetic acid(p-tert-Butylphenyl)acetic acid(4-tert-Butyl-phenyl)-acetic acidTB2Fenazaquin metabolite NN6GVB4SG934ESCHEMBL840854

데이터베이스 식별자

CAS: 32857-63-9
PubChem CID: 118343
DTXSID: DTXSID9067728
UNII: GVB4SG934E
EC Number: 251-264-0
Nikkaji: J135.446I

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 14
형식 전하: 0
복잡도: 195

실험 및 물리화학적 성질

PesticidesEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

LogP3.13

물리화학적 성질

녹는점: 77 · 77-78°C
끓는 점: 302.8 · 302.8±11.0 °C(Predicted)
밀도: 1.047 · 1.047±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.41 · 4.41±0.10(Predicted)
색상: 흰색에서 거의 흰색
InChI: InChI=1S/C12H16O2/c1-12(2,3)10-6-4-9(5-7-10)8-11(13)14/h4-7H,8H2,1-3H3,(H,13,14)
InChIKey: RUAYXHSDAMWEDR-UHFFFAOYSA-N
SMILES: C1(CC(O)=O)=CC=C(C(C)(C)C)C=C1
EPA: 4 · Benzeneacetic acid, 4-(1,1-dimethylethyl)- (32857-63-9)

화학적 성질

Almost white crystalline powder

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, 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationChemical: Benzeneacetic acid, 4-(1,1-dimethylethyl)-

Other Safety InformationEvaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia

Hazard Classes and CategoriesSkin Irrit. 2 (66.7%)

안전 데이터

tsca: TSCA listed
HS 번호: 29163990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39
위험 등급: IRRITANT

화학 및 산업

용도 및 제조

Use ClassificationEnvironmental transformation -> Pesticide transformation products (metabolite, successor)

General Manufacturing InformationBenzeneacetic acid, 4-(1,1-dimethylethyl)-: INACTIVE

상·하류 제품 정보

상류 원료

하류 제품

4-t-부틸벤즈알데하이드

공급사100 곳

苏州道澜生物医药科技有限公司15952404857 · [email protected]

上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]

合肥曼奇诺生物医药技术有限公司19719236623 · [email protected]

上海麦克林生化科技股份有限公司021-50706066 15221275939 · [email protected]

武汉欣扬瑞和化学科技有限公司13720274133 · [email protected]

화합물 노트

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