4-Bromo-3-(trifluoromethyl)aniline

HCID 67852CAS 393-36-2

기본 정보

표준 SMILES: Nc1ccc(Br)c(C(F)(F)F)c1
InChIKey: YGNISOAUPSJDJE-UHFFFAOYSA-N
분자식: C7H5BrF3N
평균 분자량: 240.02 g/mol
단동위원소 질량: 238.95575

이름 및 식별자

우선 이름: 4-Bromo-3-(trifluoromethyl)aniline
IUPAC: 4-bromo-3-(trifluoromethyl)aniline
영어명: 4-Bromo-3-(trifluoromethyl)aniline
분자식: C7H5BrF3N
분자량: 240.02

이름 및 동의어

4-Bromo-3-(trifluoromethyl)aniline393-36-24-Bromo-alpha,alpha,alpha-trifluoro-m-toluidineNSC-88332Z3SMJ2YC3EDTXSID50192540RefChem:1070400DTXCID90115031206-885-15-Amino-2-bromobenzotrifluoride4-bromo-3-trifluoromethylaniline4-Bromo-3-trifluoromethyl-phenylamine

이름 더 보기

BUTTPARK 37\11-685-AMINO-2-BROMOBE5-Amino-2-bromobenzotrifluoAmino-2-bromobenzotrifluoride3-Trifluoromethyl-4-bromoanili2-BROMO-5-AMINOBENZOTRIFLUORIDE

MFCD000078273-trifluoromethyl-4-bromoanilineBenzenamine, 4-bromo-3-(trifluoromethyl)-4-Amino-1-bromo-2-(trifluoromethyl)benzene4-bromo-3-(trifluoromethyl)benzenamine4-bromo-3-(trifluoromethyl)phenylamineEN300-20854NSC88332

데이터베이스 식별자

CAS: 393-36-2
PubChem CID: 67852
DTXSID: DTXSID50192540
UNII: Z3SMJ2YC3E
EC Number: 206-885-1
Nikkaji: J213.626K

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 26 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 0
무거운 원자 수: 12
형식 전하: 0
복잡도: 159

물리화학적 성질

녹는점: 47 · 47-49 °C(lit.)
끓는 점: 81 · 81-84 °C0.5 mm Hg(lit.)
밀도: 1.6925 · 1.6925 (rough estimate)
굴절률: 1.532 · 1.5320 (estimate)
인화점: 230 °F · >230 °F
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: 메탄올에 용해됨
물리적 상태: Solid:crystalline
산도 계수 (pKa): 2.67 · 2.67±0.10(Predicted)
색상: White to Orange to Green
수소이온지수(pH): 6.86 at · 6.86 at 25℃ and 10g/L
BRN: 641589 · 641589
InChI: 1S/C7H5BrF3N/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H,12H2
InChIKey: YGNISOAUPSJDJE-UHFFFAOYSA-N
SMILES: Nc1ccc(Br)c(c1)C(F)(F)F
LogP: 2.7 at · 2.7 at 30℃
NIST: 5 · 5-Amino-2-bromobenzotrifluoride(393-36-2)

화학적 성질

White to off-white crystalline

안전 및 규제

안전 데이터

wgk: 3
ridadr: 2811
HS 번호: 29214300
risk_code: 20/21/22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Acute Tox. 3 OralAquatic Chronic 2Eye Irrit. 2Skin Irrit. 2Skin Sens. 1BSTOT RE 2 Oral
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야 · 1건

용도4-Bromo-3-(trifluoromethyl)aniline has been used in the preparation of:2,5-dibromo-(trifluoromethyl)benzene and 2-bromo-5-iodo-(trifluoromethyl)benzeneAUY954, an aminocarboxylate analog of FTY720, a low nanomolar, monoselective agonist of the sphingosine-1-phosphate receptor