2,5-Dibromobenzoic acid (HCID 11891)

이름 및 식별자

우선 이름: 2,5-Dibromobenzoic acid
IUPAC: 2,5-dibromobenzoic acid
영어명: 2,5-Dibromobenzoic acid
분자식: C7H4Br2O2
분자량: 279.91

이름 및 동의어

2,5-Dibromobenzoic acid610-71-9BENZOIC ACID, 2,5-DIBROMO-AL6IIX5WZYNSC 190697UNII-AL6IIX5WZYBRN 1868193EINECS 210-234-7SQQKOTVDGCJJKI-UHFFFAOYSA-NSC-190697DTXSID302098624-09-00-01027 (Beilstein Handbook Reference)

이름 더 보기

5-DibroMobenzoic acid2,5-dibromo-benzoicaciDapagliflozin Impurity P2,5-DibroMobenyoic, Acid2,5-DibromobenzoicAcid>2,5- twobroMo benzoic acid2,5-Dibromobenzoicacid,95%Dapagliflozin Impurity N15

RefChem:82774DTXCID80132353InChI=1/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)SQQKOTVDGCJJKI-UHFFFAOYSA-NMFCD00016494SCHEMBL5709062,5-Dibromobenzoic acid, 96%CS-W002104

데이터베이스 식별자

CAS: 610-71-9
PubChem CID: 11891
DTXSID: DTXSID30209862
UNII: AL6IIX5WZY
EC Number: 210-234-7
Nikkaji: J73.936G

물성

구조 계산 물성

XLogP: 3.7
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 11
형식 전하: 0
복잡도: 161

물리화학적 성질

녹는점: 156 · 156-159 °C(lit.)
끓는 점: 344.6 · 344.6±32.0 °C(Predicted)
밀도: 1.9661 · 1.9661 (rough estimate)
굴절률: 1.497 · 1.4970 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 2.46 · 2.46±0.10(Predicted)
색상: 흰색에서 노란색, 주황색으로
BRN: 1868193 · 1868193
주요 응용: 음식 및 음료
InChI: InChI=1S/C7H4Br2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
InChIKey: SQQKOTVDGCJJKI-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=CC(Br)=CC=C1Br
NIST: 2 · 2,5-Dibromobenzoic acid(610-71-9)

화학적 성질

off-white 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 (98%): 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 51 reports by companies from 7 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

Hazard Classes and CategoriesSkin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；STOT SE 3 (98%)

안전 데이터

wgk: 3
rtecs: DG6290000
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi,C
safety_code: 26-36
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

용도2,5-Dibromobenzoic Acid is an intermediate used to prepare benzo[c]chromenone and benzo[c]chromene derivatives as estrogen β-receptor-selective agonists in comparison with effusol and estradiol. It is also used in the synthesis of aminopyridine-based c-Jun N-terminal kinase inhibitors with cellular activity and minimal cross-kinase activity.