4-(트리플루오로메톡시)벤조산

4-(Trifluoromethoxy)benzoic acid

HCID 67613

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 330-12-1
표준 SMILES: O=C(O)c1ccc(OC(F)(F)F)cc1
InChIKey: RATSANVPHHXDCT-UHFFFAOYSA-N
분자식: C8H5F3O3
평균 분자량: 206.12 g/mol
단동위원소 질량: 206.0190785

이름 및 식별자

우선 이름: 4-(Trifluoromethoxy)benzoic acid
IUPAC: 4-(trifluoromethoxy)benzoic acid
현지명: 4-(트리플루오로메톡시)벤조산
영어명: 4-(Trifluoromethoxy)benzoic acid
분자식: C8H5F3O3
분자량: 206.12

이름 및 동의어

4-(Trifluoromethoxy)benzoic acid330-12-1p-Trifluoromethoxybenzoic acidBenzoic acid, 4-(trifluoromethoxy)-p-Carboxyphenyl trifluoromethyl etherEINECS 206-352-3DTXSID20186633RefChem:97583DTXCID60109124206-352-3RATSANVPHHXDCT-UHFFFAOYSA-NMFCD00002541

이름 더 보기

4-(트리플루오로메톡시)벤조산4-(트라이플루오로메쏙시)벤조산AKOS BBS-00006470RARECHEM AL BO 0419TIMTEC-BB SBB000455uoromethoxy)benzoic Acida,a,a-trifluoro-p-anisic acidAnti-Trifluoroxide Benzoic AcidsFor trifluoromethoxy benzoic acid4-TRIFLUOROMETHOXYBENZOIC ACID-D4

F1575-00744-trifluoromethoxybenzoic acid4-(Trifluoromethoxy)benzoicacidalpha,alpha,alpha-Trifluoro-p-anisic Acid4-Trifluoromethoxy-benzoic acidalpha,alpha,alpha-Trifluoro-p-anisic Acid; p-(Trifluoromethoxy)benzoic Acid;M4Fp-trifluoroanisic acid

데이터베이스 식별자

CAS: 330-12-1
PubChem CID: 67613
DTXSID: DTXSID20186633
ChEMBL: CHEMBL316498
EC Number: 206-352-3
Nikkaji: J193.758H

물성

구조 계산 물성

XLogP: 3.2
극성 표면적: 46.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 2
무거운 원자 수: 14
형식 전하: 0
복잡도: 206

물리화학적 성질

녹는점: 150 · 150-154 °C(lit.)
끓는 점: 203 °C · 203°C (rough estimate)
밀도: 1.4251 · 1.4251 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름, 메탄올에 용해됨
물리적 상태: 가루
산도 계수 (pKa): 3.85 · 3.85±0.10(Predicted)
색상: 흰색에서 크림색으로
BRN: 977356 · 977356
InChI: InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)
InChIKey: RATSANVPHHXDCT-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC=C(OC(F)(F)F)C=C1
NIST: 4 · 4-(Trifluoromethoxy)benzoic acid(330-12-1)

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (98%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 50 reports by companies from 10 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.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

안전 데이터

wgk: 3
HS 번호: 29189900
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36-37/39
위험 등급: IRRITANT
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-(Trifluoromethoxy)benzoic Acid is a substituted benzoic acid used in the preparation of a various biologically active compounds such as antifungal and antimalarial agents.

일반 설명Kinetics of internal acyl migration and hydrolysis of the synthetic β-1-O-acyl-D-glucopyranuronates of 2-, 3-, and 4-(trifluoromethyl)benzoic acids in phosphate buffer was studied.