CAS 70201-42-2 3,5-Dibromo-4-pyridinecarboxaldehyde (HCID 2762998)

기본 정보

CAS: 70201-42-2
표준 SMILES: O=Cc1c(Br)cncc1Br
InChIKey: WPBYVMDYYFWYAY-UHFFFAOYSA-N
분자식: C6H3Br2NO
평균 분자량: 264.9 g/mol
단동위원소 질량: 262.85813792

이름 및 식별자

우선 이름: 3,5-Dibromo-4-pyridinecarboxaldehyde
IUPAC: 3,5-dibromopyridine-4-carbaldehyde
영어명: 3,5-Dibromopyridine-4-carboxaldehyde
분자식: C6H3Br2NO
분자량: 264.9

이름 및 동의어

3,5-Dibromo-4-pyridinecarboxaldehydeRefChem:486651628-673-170201-42-23,5-dibromopyridine-4-carbaldehyde3,5-dibromoisonicotinaldehyde3,5-Dibromopyridine-4-carboxaldehydeMFCD064106813,5-DIBROMO-4-FORMYLPYRIDINE3,5-dibromoisonicotin-aldehyde3,5-dibromo-pyridine-4-carbaldehydeAC-7003

이름 더 보기

3,5-DibromoisonicotinaL5-Dibromo-4-pyridinecarboxaldehyde3,5-DibroMo-4-pyridinecarboxaldehyde 97%

SB40473DS-11010D4674Z12692070624-Pyridinecarboxaldehyde, 3,5-dibromo-3,5-DIBROMO-4-PYRIDINECARBALDEHYDEA9271FT-0658278

데이터베이스 식별자

CAS: 70201-42-2
PubChem CID: 2762998
DTXSID: DTXSID30376649
EC Number: 628-673-1
Nikkaji: J725.268D

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 30 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 121

물리화학적 성질

녹는점: 118 · 118-122 °C (lit.)
끓는 점: 278.1 · 278.1±35.0 °C(Predicted)
밀도: 2.09 · 2.090±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2–8 °C
용해도: 쵸로폼(약간 용해됨), 메탄올(약간 용해됨, 초음파처리)
물리적 상태: 고체
산도 계수 (pKa): -1.47 · -1.47±0.28(Predicted)
색상: 연한 노란색에서 밝은 노란색까지
InChI: InChI=1S/C6H3Br2NO/c7-5-1-9-2-6(8)4(5)3-10/h1-3H
InChIKey: WPBYVMDYYFWYAY-UHFFFAOYSA-N
SMILES: C1=NC=C(Br)C(C=O)=C1Br

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (97.7%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P272, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (97.7%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 2933399990
risk_code: 22-36/37/38-43
hazard_code: Xn
safety_code: 26-36/37
포장분류: Ⅲ
위험 등급: 6.1
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2Skin Sens. 1STOT SE 3
스토리지 클래스: 6.1D - Non-combustible acute toxic Cat.3toxic hazardous materials or hazardous materials causing chronic effects

화학 및 산업

응용 분야

용도3,5-Dibromo-4-pyridinecarboxaldehyde is easily soluble in water and miscible with organic solvents. It is used as an intermediate for synthesising the insecticide pyrazinone and in textiles to improve the stiffness of cotton fabrics.