CAS 77326-36-4 2-Amino-6-fluorobenzonitrile (HCID 522659)

이름 및 식별자

우선 이름: 2-Amino-6-fluorobenzonitrile
IUPAC: 2-amino-6-fluorobenzonitrile
영어명: 2-Amino-6-fluorobenzonitrile
분자식: C7H5FN2
분자량: 136.13

이름 및 동의어

2-Amino-6-fluorobenzonitrile77326-36-4EC 616-451-7DTXSID10335032RefChem:464771DTXCID60286121616-451-72-amino-6-fluoro-benzonitrile6-Fluoro-2-aminobenzonitrileMFCD000154772-Amino-6-fluorobenzo-nitrile2-Cyano-3-fluoroaniline

이름 더 보기

2-Amino-6-fL2-AMino-6-fluorobenzfluoroanthranilontitrileAmino-6-fluorobenzonitrile2-Cyano-3-fluorophenylaMine6-AMINO-2-FLUOROBENZONITRILE2-FLUORO-6-AMINOBENZONITRILE

Benzonitrile, 2-amino-6-fluoro-MKH6CY3HWJ2-amino-6-fluoro-benzo-nitrile6-amino-2-fluorobenzenecarbonitrile6-Fluoroanthranilonitrile2-amino-6-fluorobenzenecarbonitrile6-Amino-2-fluorobenzenecarbonitrile; 6-Fluoro-2-aminobenzonitrile; 2-Cyano-3-fluorophenylamine; 2-Amino-6-fluoro-benzonitrile;BCP14112

데이터베이스 식별자

CAS: 77326-36-4
PubChem CID: 522659
DTXSID: DTXSID10335032
ChEMBL: CHEMBL5411612
UNII: MKH6CY3HWJ
EC Number: 616-451-7
Nikkaji: J307.946E

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 49.8 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 160

물리화학적 성질

녹는점: 125 · 125-128 °C (lit.)
끓는 점: 275.8 · 275.8±25.0 °C(Predicted)
밀도: 1.25 · 1.25±0.1 g/cm3(Predicted)
저장 조건: 2 · 2-8°C
용해도: 클로로포름에 용해됨
물리적 상태: 고체
산도 계수 (pKa): 0.8 · 0.80±0.10(Predicted)
색상: 옅은 노랑
BRN: 3588945 · 3588945
InChI: InChI=1S/C7H5FN2/c8-6-2-1-3-7(10)5(6)4-9/h1-3H,10H2
InChIKey: IQUNZGOZUJITBJ-UHFFFAOYSA-N
SMILES: C(#N)C1=C(F)C=CC=C1N

화학적 성질

white to light yellow crystal powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (18.9%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 53 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory InformationStatus: Active Update: 29-10-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5597

Hazard Classes and CategoriesAcute Tox. 4 (18.9%)

안전 데이터

wgk: 2
ridadr: 3439
HS 번호: 29269090
risk_code: 36-36/37/38-20/21/22
hazard_code: Xi,T,Xn
safety_code: 26-36-36/37/39-22
포장분류: III
위험 등급: 6.1
위험 참고 사항: Irritant
Hazard Classifications: Eye Irrit. 2
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Amino-6-fluorobenzonitrile, a medicinal chemistry intermediate, has been employed for the preparation of tacrine-related compounds. It may be used for the synthesis of antifolate and antibacterial quinazoline derivatives. It may be used for the synthesis bis(4-oxoquinazolin-2-yl)pyridine and fluoro-containing quinazolin-4(1H)-ones. It may be employed for the synthesis of the following novel huprines:12-amino-3-chloro-6,7,10,11-tetrahydro-9-isopropyl-7,11-methanocycloocta[b]quinoline hydrochloride9-allyl-12-amino-3-chloro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline hydrochloride12-amino-1-fluoro-6,7,10,11-tetrahydro-9-isopropyl-7,11-methanocycloocta[b]quinoline hydrochloride9-allyl-12-amino-1-fluoro-6,7,10,11-tetrahydro-7,11-methanocycloocta[b]quinoline hydrochloride

일반 설명2-Amino-6-fluorobenzonitrile can be prepared by treatment of 2,6- difluorobenzonitrile with ammonia, which involves displacement of one of the activated fluorine atoms.