4-Bromo-3-nitrobenzaldehyde

HCID 808792CAS 163596-75-6

기본 정보

표준 SMILES: O=Cc1ccc(Br)c([N+](=O)[O-])c1
InChIKey: SAFSVELFSYQXOV-UHFFFAOYSA-N
분자식: C7H4BrNO3
평균 분자량: 230.02 g/mol
단동위원소 질량: 228.93746

이름 및 식별자

우선 이름: 4-Bromo-3-nitrobenzaldehyde
IUPAC: 4-bromo-3-nitrobenzaldehyde
영어명: 4-Bromo-3-nitro-benzaldehyde
분자식: C7H4BrNO3
분자량: 230.02

이름 및 동의어

4-Bromo-3-nitrobenzaldehyde163596-75-6DTXSID50355613RefChem:98133DTXCID80306673626-849-24-Bromo-3-nitro-benzaldehydeBenzaldehyde, 4-bromo-3-nitro-MFCD00204031Benzaldehyde, 4-?bromo-?3-?nitro-4-Bromo-3-nitrobenzaldehyde, 97%BBL023087

이름 더 보기

AKOS B028535CAS:163596-75-6TIMTEC-BB SBB009829ART-CHEM-BB B028535Benzaldehyde,4-broMo-3-nitro-4-Bromo-3-nitrobenzaldehyde 97%3 - Nitro -4- BroMobenzaldehydeJR-14016, 4-Bromo-3-nitrobenzaldehyde, 97%

AKOS000113388SY046577EN300-09880AG-690/15433594Z569951404-Brom-3-NitrobenzaldehydSCHEMBL100105ALBB-026365

데이터베이스 식별자

CAS: 163596-75-6
PubChem CID: 808792
DTXSID: DTXSID50355613
EC Number: 626-849-2
Nikkaji: J2.525.460K

물성

구조 계산 물성

XLogP: 2
극성 표면적: 62.9 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 12
형식 전하: 0
복잡도: 192

물리화학적 성질

녹는점: 104 · 104-108 °C (lit.)
끓는 점: 289.3 · 289.3±30.0 °C(Predicted)
밀도: 1.781 · 1.781±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
물리적 상태: powder to crystal
색상: White to Light red to Green
InChI: InChI=1S/C7H4BrNO3/c8-6-2-1-5(4-10)3-7(6)9(11)12/h1-4H
InChIKey: SAFSVELFSYQXOV-UHFFFAOYSA-N
SMILES: C(=O)C1=CC=C(Br)C([N+]([O-])=O)=C1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H317 (95.2%): May cause an allergic skin reaction [Warning Sensitization, Skin]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.6%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]；H400 (95.2%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]

P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P391, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 5 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%)；Skin Sens. 1 (95.2%)；Eye Irrit. 2 (100%)；STOT SE 3 (97.6%)；Aquatic Acute 1 (95.2%)

안전 데이터

wgk: 3
ridadr: UN 3077 9 / PGIII
HS 번호: 2913000090
risk_code: 36/37/38-50-43-38-22
hazard_code: Xi
safety_code: 26-36-61-45-36/37
Hazard Classifications: Aquatic Acute 1Eye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도4-Bromo-3-nitrobenzaldehyde is a benzaldehyde derivative, mainly used as an intermediate component in organic synthesis. It can be used to prepare 4-Bromo-3-chlorobenzoic acid and other benzoic acid compounds.