5-Bromoisophthalic acid

HCID 90073CAS 23351-91-9

기본 정보

표준 SMILES: O=C(O)c1cc(Br)cc(C(=O)O)c1
InChIKey: JATKASGNRMGFSW-UHFFFAOYSA-N
분자식: C8H5BrO4
평균 분자량: 245.03 g/mol
단동위원소 질량: 243.93712074

이름 및 식별자

우선 이름: 5-Bromoisophthalic acid
IUPAC: 5-bromobenzene-1,3-dicarboxylic acid
영어명: 5-Bromoisophthalic acid
분자식: C8H5BrO4
분자량: 245.03

이름 및 동의어

5-Bromoisophthalic acid23351-91-91,3-Benzenedicarboxylic acid, 5-bromo-5-bromo-1,3-benzenedicarboxylic acidEINECS 245-602-6DTXSID4066882RefChem:534063DTXCID9036850245-602-65-bromobenzene-1,3-dicarboxylic acidMFCD001520195-Bromoisophthalic acid, 97%

이름 더 보기

5-BromoisophthaL1,3-Benzenedicarbo375-Bromo-isonaphthol5-BromoisophthalicAcid>5-Bromoisophthalic acid,96%5-BROMOISOPHTHALIC ACID 96%5-bromobenzene-1,3-dicarboxylate5-bromobenzene-1,3-dicarboxylicaci5-Bromo-1,3-benzenedicarboxyic acid

5-Bromoisophthalicacid5-bromo-isophthalic acid5-Bromo-1,3-benzenedicarbonicacid,5-Bromo-1,3-benzenedicarboxylicacid,5-Bromoisophthalicacid5-BROMO-1,3-BENZENEDICARBONIC ACIDIsophthalic acid, 5-bromo-SCHEMBL475757Y9Z6T6B9C7JATKASGNRMGFSW-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 23351-91-9
PubChem CID: 90073
DTXSID: DTXSID4066882
UNII: Y9Z6T6B9C7
EC Number: 245-602-6
Nikkaji: J153.040B

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 74.6 Å²
수소 결합 공여자 수: 2
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 13
형식 전하: 0
복잡도: 206

물리화학적 성질

녹는점: 276 · 276-287 °C
끓는 점: 452.1 · 452.1±40.0 °C(Predicted)
밀도: 1.875 · 1.875
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 3.14 · 3.14±0.10(Predicted)
물리적 상태: powder to crystal
색상: 흰색에서 거의 흰색
수용성: 물에 불용성.
InChI: InChI=1S/C8H5BrO4/c9-6-2-4(7(10)11)1-5(3-6)8(12)13/h1-3H,(H,10,11)(H,12,13)
InChIKey: JATKASGNRMGFSW-UHFFFAOYSA-N
SMILES: C1(C(O)=O)=CC(Br)=CC(C(O)=O)=C1
EPA: 5 · 5-Bromoisophthalic acid (23351-91-9)

화학적 성질

white to almost white powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (87.2%): Toxic if swallowed [Danger Acute toxicity, oral]

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

Aggregated GHS information provided per 47 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 CategoriesAcute Tox. 3 (87.2%)

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: 2811
HS 번호: 29173990
risk_code: 36/37/38-25
hazard_code: Xi,T
safety_code: 37/39-26-45-36/37/39
포장분류: Ⅲ
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 Oral
스토리지 클래스: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects

화학 및 산업

용도 및 제조

General Manufacturing Information1,3-Benzenedicarboxylic acid, 5-bromo-: INACTIVE

응용 분야 · 2건

용도Functionalizable MOF linker with an electron rich hetero atom. Reactant for: Preparation of manganese(II) bromoisophthalate bis(pyridyl)ethane coordination polymer Preparation of nickel(II) and cobalt(II) bromoisophthalate coordination polymers Preparati

일반 설명This product has been enhanced for energy efficiency.