3-Bromo-5-nitrobenzoic acid

HCID 239336CAS 6307-83-1

기본 정보

표준 SMILES: O=C(O)c1cc(Br)cc([N+](=O)[O-])c1
InChIKey: AXRKIZCFYZBBPX-UHFFFAOYSA-N
분자식: C7H4BrNO4
평균 분자량: 246.01 g/mol
단동위원소 질량: 244.93236971

이름 및 식별자

우선 이름: 3-Bromo-5-nitrobenzoic acid
IUPAC: 3-bromo-5-nitrobenzoic acid
영어명: 3-Bromo-5-nitrobenzoic acid
분자식: C7H4BrNO4
분자량: 246.01

이름 및 동의어

3-bromo-5-nitrobenzoic acidDTXSID00286226RefChem:498981DTXCID20237376629-990-86307-83-15-bromo-3-nitrobenzoic acidBenzoic acid, 3-bromo-5-nitro-MFCD001000983-Bromo-5-nitrobenzoicacid3-bromo-5-nitro-benzoic acidSCHEMBL91278

이름 더 보기

3-BR-5-NO2-BENZOIC ACID3-Bromo-5-carboxynitrobenzene3-Bromo-5-nitrobenzoicAcid>Benzoic acid, 3-bromo-5-nitro-3-Bromo-5-nitrobenzoic acid, 99%,3-Bromo-5-nitrobenzoic acid ISO 9001：2015 REACH

3-bromo-5-nitro benzoic acidNSC-44288AC-3918Z424800604NSC44288A199663-Bromo-5-nitrobenzoic aci3-Brom-5-nitro-benzoic acid

데이터베이스 식별자

CAS: 6307-83-1
PubChem CID: 239336
DTXSID: DTXSID00286226
EC Number: 629-990-8
Nikkaji: J2.502.323D

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 83.1 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 4
회전 가능 결합 수: 1
무거운 원자 수: 13
형식 전하: 0
복잡도: 227

물리화학적 성질

녹는점: 159 · 159-161°C
끓는 점: 376.8 · 376.8±32.0 °C(Predicted)
밀도: 1.892 · 1.892±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
물리적 상태: powder to crystal
산도 계수 (pKa): 3.09 · 3.09±0.10(Predicted)
색상: White to Light yellow to Light orange
BRN: 2051365 · 2051365
InChIKey: AXRKIZCFYZBBPX-UHFFFAOYSA-N

화학적 성질

white to slightly yellow crystalline needles

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H315 (100%): 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 7 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesSkin Irrit. 2 (100%)

안전 데이터

HS 번호: 29163990
risk_code: 36/37/38-50-22
hazard_code: Xi,N,Xn
safety_code: 26-36/37/39-61-60-36/37-37
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도3-Bromo-5-nitrobenzoic acid serves as a precursor for synthesizing substituted benzamides via amidation with primary or secondary amines promoted by thionyl chloride under solvent- and catalyst-free conditions, and for producing methyl 3-bromo-5-nitrobenzoate through esterification in acidic methanol[6-7].