CAS 56990-02-4 3,5-Dibromobenzaldehyde (HCID 622077)

기본 정보

CAS: 56990-02-4
표준 SMILES: O=Cc1cc(Br)cc(Br)c1
InChIKey: ZLDMZIXUGCGKMB-UHFFFAOYSA-N
분자식: C7H4Br2O
평균 분자량: 263.91 g/mol
단동위원소 질량: 261.86289

이름 및 식별자

우선 이름: 3,5-Dibromobenzaldehyde
IUPAC: 3,5-dibromobenzaldehyde
현지명: 3,5-디브로모벤즈알데히드
영어명: 3,5-Dibromobenzaldehyde
분자식: C7H4Br2O
분자량: 263.91

이름 및 동의어

3,5-Dibromobenzaldehyde56990-02-4DTXSID80347485RefChem:91440DTXCID10298557611-441-9ZLDMZIXUGCGKMB-UHFFFAOYSA-NMFCD001568873,5-Dibromo-benzaldehydeBenzaldehyde, 3,5-dibromo-SCHEMBL708554(3,5-dibromo-phenyl)-methanone

이름 더 보기

3,5-디브로모벤즈알데히드DBBA3,5-Dibromobenzaldehyde>3,5-Dibromobenzaldehyde,98%3,5-DIBROMOBENZALDEHYDE 98%3,5-Dibromobenzaldehyde//DBBA3,5-dibromophenylformaldehydeMETHYL3,5-DIBROMOPHENYLACETATE3,5-Dibromobenzaldehyde97%MinByG.C

CS-W001128PS-7344SY014041D2832Z12691392713,5-DibromobenzaldehydAM20040736FT-0614507

데이터베이스 식별자

CAS: 56990-02-4
PubChem CID: 622077
DTXSID: DTXSID80347485
EC Number: 611-441-9
Nikkaji: J1.799.188D

물성

구조 계산 물성

XLogP: 2.8
극성 표면적: 17.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 117

물리화학적 성질

녹는점: 84 · 84-88 °C (lit.)
끓는 점: 287.2 · 287.2±20.0 °C(Predicted)
밀도: 1.977 · 1.977±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Inert atmosphere,Room temperature
용해도: soluble in DMSO, Ethyl Acetate, Methanol
물리적 상태: 분말 또는 결정
색상: 흰색~밝은 베이지
수용성: 불용성
BRN: 2573432 · 2573432
InChI: InChI=1S/C7H4Br2O/c8-6-1-5(4-10)2-7(9)3-6/h1-4H
InChIKey: ZLDMZIXUGCGKMB-UHFFFAOYSA-N
SMILES: C(=O)C1=CC(Br)=CC(Br)=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Danger

H314 (85.1%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]；H315 (12.8%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (12.8%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (10.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 47 reports by companies from 4 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 Corr. 1B (85.1%)；Skin Irrit. 2 (12.8%)；Eye Irrit. 2 (12.8%)

안전 데이터

wgk: 3
ridadr: UN 3261 8/PG 2
HS 번호: 29130000
risk_code: 34
hazard_code: C
safety_code: 26-36/37/39-45
포장분류: Ⅱ
위험 등급: 8
Hazard Classifications: Skin Corr. 1B
스토리지 클래스: 8A - Combustible corrosive hazardous materials

화학 및 산업

응용 분야 · 1건

용도3,5-Dibromobenzaldehyde is a dibrominated benzaldehyde that is a very useful building block for the preparation of a wide range of biologically active compounds such as a antibacterials. The non-AIE active compound 3,5-dibromobenzaldehyde (DBB) could be used as the core to synthesize AIE luminogens, which differs from the traditional synthetic methods that are heavily dependent on the AIE active core. The three obtained DBB derivatives (S1, S2 and S3) displayed typical AIE features in which the quantum efficiencies of the solid film state were much higher than their solution state. The emission of these DBB derivatives could be fine-tuned by varying the substituents on the DBB rings[1].