3,5-Bis(trifluoromethyl)benzoic acid (HCID 12889)

이름 및 식별자

우선 이름: 3,5-Bis(trifluoromethyl)benzoic acid
IUPAC: 3,5-bis(trifluoromethyl)benzoic acid
영어명: 3,5-Bis(trifluoromethyl)benzoic acid
분자식: C9H4F6O2
분자량: 258.12

이름 및 동의어

3,5-Bis(trifluoromethyl)benzoic acid725-89-3BENZOIC ACID, 3,5-BIS(TRIFLUOROMETHYL)-3,5-di(Trifluoromethyl)benzoic acidEINECS 211-970-1Bis(3,5-trifluoromethyl)benzoic acidNSC 88282BRN 2058600NN52L84T3ANSC-882823,5-bis(trifluoromethyl) benzoic acidUNII-NN52L84T3A

이름 더 보기

MBT-BOARARECHEM AL BO 0001TIMTEC-BB SBB0009633,5-Di-(Trifluoromethyl)Benzoi3,5-Bis(trifluoromethyl)benzoic3,5-bis(trifluoromethyl)-benzoicaci3, 5-Bis (trifluoromrthyl) benzoic acid

HVFQJWGYVXKLTE-UHFFFAOYSA-TORCETRAPIB METABOLITE M1DTXSID202228083,5-Di-(trifluoromethyl) benzoic acidRefChem:91384DTXCID10145299211-970-1HVFQJWGYVXKLTE-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 725-89-3
PubChem CID: 12889
DTXSID: DTXSID20222808
ChEMBL: CHEMBL3728871
UNII: NN52L84T3A
EC Number: 211-970-1
Nikkaji: J73.879D

물성

구조 계산 물성

XLogP: 3.8
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 8
회전 가능 결합 수: 1
무거운 원자 수: 17
형식 전하: 0
복잡도: 273

물리화학적 성질

녹는점: 142 · 142-143 °C(lit.)
끓는 점: 223.9 · 223.9±40.0 °C(Predicted)
밀도: 1 · 1,42 g/cm3
저장 조건: Sealed in dry,Room Temperature
용해도: DMSO및메탄올에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 3.34 · 3.34±0.10(Predicted)
색상: 흰색에서 황백색까지
수용성: 물에 약간 용해됩니다.
BRN: 2058600 · 2058600
InChI: InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)
InChIKey: HVFQJWGYVXKLTE-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1
NIST: 3 · 3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)

화학적 성질

white to light yellow crystal 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 77 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationBenzoic acid, 3,5-bis(trifluoromethyl)-: Does not have an individual approval but may be used under an appropriate group standard

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

wgk: 3
rtecs: DG4448020
HS 번호: 29163990
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 · 2건

용도3,5-Bis(trifluoromethyl)benzoic acid is a useful synthetic intermediate, and is a derivative of Benzoic acid (B203900). 3,5-Bis(trifluoromethyl)benzoic acid has also been identified as a major metabolite of a series of 3,5-bis(trifluoromethyl)benzyl ethers in vitro, and is hypothesized to result via oxidation of the benzylic position.

일반 설명3,5-Bis(trifluoromethyl)benzoic acid is a significant metabolite formed during metabolism of 3,5-bis(trifluoromethyl)benzyl ether via oxidation.