3,5-디플루오로벤질아민

3,5-Difluorobenzylamine

HCID 145211

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 90390-27-5
표준 SMILES: NCc1cc(F)cc(F)c1
InChIKey: VJNGGOMRUHYAMC-UHFFFAOYSA-N
분자식: C7H7F2N
평균 분자량: 143.13 g/mol
단동위원소 질량: 143.05465566

이름 및 식별자

우선 이름: 3,5-Difluorobenzylamine
IUPAC: (3,5-difluorophenyl)methanamine
현지명: 3,5-디플루오로벤질아민
영어명: 3,5-Difluorobenzylamine
분자식: C7H7F2N
분자량: 143.13

이름 및 동의어

3,5-Difluorobenzylamine90390-27-5DTXSID20238146RefChem:91518DTXCID40160637627-525-3VJNGGOMRUHYAMC-UHFFFAOYSA-N(3,5-difluorophenyl)methanamine3,5-difluorobenzyl amine1-(3,5-difluorophenyl)methanamineBenzenemethanamine, 3,5-difluoro-MFCD00061244

이름 더 보기

3,5-디플루오로벤질아민AIDS-011115RARECHEM AL BW 02743,5-DifluorobenzylamDifluorobenzylamine63,5-Difluorobenzylamine >3,5-Difluorobenzylamine 97%3,5-Difluorobenzylamine,97%

(3,5-difluorophenyl)methylamine3,5-difluoro-benzylamine3,5-difluoro-benzyl amineSCHEMBL43005SCHEMBL430063,5-Difluorobenzylamine, 96%3,5-Difluorobenzylamine, 97%CHEMBL1178154

데이터베이스 식별자

CAS: 90390-27-5
PubChem CID: 145211
DTXSID: DTXSID20238146
ChEMBL: CHEMBL1178154
EC Number: 627-525-3
Nikkaji: J2.170.139D

물성

구조 계산 물성

XLogP: 1
극성 표면적: 26 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 97.8

물리화학적 성질

녹는점: 261 · 261-262 °C(Solv: N,N-dimethylformamide (68-12-2))
끓는 점: 184 °C · 184 °C (lit.)
밀도: 1.21 g/mL · 1.21 g/mL at 25 °C (lit.)
굴절률: 20 · n20/D 1.491(lit.)
인화점: 165 °F · 165 °F
저장 조건: 2 · 2-8°C(protect from light)
물리적 상태: 투명한 액체
산도 계수 (pKa): 8.54 · 8.54±0.10(Predicted)
색상: 무색 내지 거의 무색
Specific Gravity: 1.21 · 1.21
BRN: 3538436 · 3538436
InChI: 1S/C7H7F2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H,4,10H2
InChIKey: VJNGGOMRUHYAMC-UHFFFAOYSA-N
SMILES: NCc1cc(F)cc(F)c1

화학적 성질

Clear yellow liquid

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 49 reports by companies from 3 notifications to the ECHA C&L Inventory.

유해성 정보

Hazard Classes and CategoriesSkin Corr. 1C (100%)

안전 데이터

wgk: 3
ridadr: UN 2735 8/PG 2
HS 번호: 29214990
risk_code: 34
hazard_code: C
safety_code: 26-27-36/37/39-45
포장분류: III
위험 등급: 8
위험 참고 사항: Corrosive
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 1건

용도3,5-Difluorobenzylamine (DFBA) has been used as a derivatization reagent in the following studies:Determination of epichlorohydrin (ECH) in water by GC/MS analysis in selected ion monitoring (SIM) mode.Analysis of the epoxides 1,2-epoxybutane, epichlorohydrin, and epifluorohydrin in water by GC/MS analysis.Estimation of ECH in water by on-line solid-phase extraction (SPE) coupled to liquid chromatography/electrospray ionization tandem mass spectrometry (LC/ESI-MS/MS) using a triple quadrupole mass spectrometer.