2-플루오로벤즈아마이드

2-Fluorobenzamide

HCID 67964CAS 445-28-3

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: NC(=O)c1ccccc1F
InChIKey: KGGHWIKBOIQEAJ-UHFFFAOYSA-N
분자식: C7H6FNO
평균 분자량: 139.13 g/mol
단동위원소 질량: 139.04334198

이름 및 식별자

우선 이름: 2-Fluorobenzamide
IUPAC: 2-fluorobenzamide
현지명: 2-플루오로벤즈아마이드
영어명: 2-Fluorobenzamide
분자식: C7H6FNO
분자량: 139.13

이름 및 동의어

2-Fluorobenzamide445-28-3Benzamide, 2-fluoro-Benzamide, o-fluoro-HM4GB9599UDTXSID4075407RefChem:87143DTXCID0040337207-157-6o-FluorobenzamideMFCD00007970ortho-Fluorobenzamide

이름 더 보기

2-플루오로벤즈아마이드Benzamide, 2-fLo-fluoro-benzamid2-fluoro-benzamid2-Fluorobenzamide>ortho-Fluorobenzamide2-Fluorobenzamide,98%LABOTEST-BB LT00848244

o-Fluorobenzoic acid amideBRN 2325863EINECS 207-157-6fluorobenzamidefluorobenzene-carboxamide2-Fluorobenzamide, 98%2-carbamoyl-1-fluorobenzeneA1CT0

데이터베이스 식별자

CAS: 445-28-3
PubChem CID: 67964
DTXSID: DTXSID4075407
ChEMBL: CHEMBL121910
UNII: HM4GB9599U
EC Number: 207-157-6
Nikkaji: J149.989K

물성

구조 계산 물성

XLogP: 0.6
극성 표면적: 43.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 138

실험 및 물리화학적 성질

Vapor Pressure0.00109 [mmHg]

Physical DescriptionWhite powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 117 · 117-119 °C (lit.)
끓는 점: 238.4 · 238.4±23.0 °C(Predicted)
밀도: 1.2099 · 1.2099 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 클로로포름 (약간 용해됨), DMSO (약간 용해됨)
물리적 상태: powder to crystal
산도 계수 (pKa): 15.27 · 15.27±0.50(Predicted)
색상: 흰색에서 거의 흰색
BRN: 2325863 · 2325863
InChI: InChI=1S/C7H6FNO/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H2,9,10)
InChIKey: KGGHWIKBOIQEAJ-UHFFFAOYSA-N
SMILES: C(N)(=O)C1=CC=CC=C1F
NIST: 2 · Benzamide, 2-fluoro-(445-28-3)
EPA: 2 · Benzamide, 2-fluoro- (445-28-3)

화학적 성질

white crystalline 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 (100%): 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 6 reports by companies from 3 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

Hazards SummaryA skin and strong eye irritant; [Alfa Aesar MSDS] See Benzamide.

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

안전 데이터

wgk: 3
rtecs: CV4953333
HS 번호: 29242990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

일반 설명2-Fluorobenzamide inhibits the activity of poly(ADP-ribose) synthetase in vitro. It undergoes coupling with anilines in the presence of lithium amides to yield N-arylanthranilamides.