2,6-Difluoro-3-nitrobenzoic acid

HCID 302629CAS 83141-10-0

기본 정보

표준 SMILES: O=C(O)c1c(F)ccc([N+](=O)[O-])c1F
InChIKey: PDDHSNODMFIIRV-UHFFFAOYSA-N
분자식: C7H3F2NO4
평균 분자량: 203.1 g/mol
단동위원소 질량: 203.00301402

이름 및 식별자

우선 이름: 2,6-Difluoro-3-nitrobenzoic acid
IUPAC: 2,6-difluoro-3-nitrobenzoic acid
영어명: 2,6-DIFLUORO-3-NITROBENZOIC ACID
분자식: C7H3F2NO4
분자량: 203.1

이름 및 동의어

2,6-difluoro-3-nitrobenzoic acidDTXSID80307160RefChem:445519DTXCID60258287630-114-183141-10-02,6-difluoro-3-nitro-benzoic acidMFCD00119291Benzoic acid, 2,6-difluoro-3-nitro-NSC190311SCHEMBL6336293-Nitro-2,6-difluorobenzoic acid

이름 더 보기

RARECHEM AL BO 04412,6-Difluoro-3-nitrobenzoicacid98%3-Carboxy-2,4-difluoronitrobenzene2,6-Difluoro-3-nitrobenzoic acid 98%2,6-DIFLUORO-3-NITROBENZOIC ACID ISO 9001：2015 REACHBenzoic acid,2,6-difluoro-3-nitro- (Related Reference)

AKOS000266265NSC-190311AC-26041SY018898EN300-1012392,6-DIFLUORO-3-NITROBENZOICACID2,6-difluro-3-nitrobenzoic acid2,6-difluoro

데이터베이스 식별자

CAS: 83141-10-0
PubChem CID: 302629
DTXSID: DTXSID80307160
EC Number: 630-114-1
Nikkaji: J1.823.019D

물성

구조 계산 물성

XLogP: 1.5
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 6
회전 가능 결합 수: 1
무거운 원자 수: 14
형식 전하: 0
복잡도: 255

물리화학적 성질

녹는점: 92 · 92-96°C
끓는 점: 335.5 · 335.5±42.0 °C(Predicted)
밀도: 1.661 · 1.661
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 1.48 · 1.48±0.29(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C7H3F2NO4/c8-3-1-2-4(10(13)14)6(9)5(3)7(11)12/h1-2H,(H,11,12)
InChIKey: PDDHSNODMFIIRV-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(F)C=CC([N+]([O-])=O)=C1F

화학적 성질

Light yellow solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (80%): 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 5 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (80%)

안전 데이터

HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-24/25
위험 등급: IRRITANT
위험 참고 사항: Irritant/Keep Cold

화학 및 산업

응용 분야 · 1건

용도2,6-Difluoro-3-nitrobenzoic acid is a benzoic acid derivative that contains reactive substituent fluorine atoms and nitro groups in its molecular structure. The substance is mainly used as a reagent for organic synthesis or as a component of pharmaceutical intermediates. It is used in the synthesis of B-Raf kinase inhibitors, such as vemurafenib, which causes programmed cell death (apoptosis) in melanoma cell lines. In addition, it is used in the synthesis of fluoroquinolone antibacterial agents.