3,5-디브로모벤조니트릴

3,5-Dibromobenzonitrile

HCID 2797690

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 97165-77-0
표준 SMILES: N#Cc1cc(Br)cc(Br)c1
InChIKey: QUJGDNCWTBTBQD-UHFFFAOYSA-N
분자식: C7H3Br2N
평균 분자량: 260.91 g/mol
단동위원소 질량: 258.8632233

이름 및 식별자

우선 이름: 3,5-Dibromobenzonitrile
IUPAC: 3,5-dibromobenzonitrile
현지명: 3,5-디브로모벤조니트릴
영어명: 3,5-DIBROMOBENZONITRILE
분자식: C7H3Br2N
분자량: 260.91

이름 및 동의어

3,5-dibromobenzonitrile97165-77-0DTXSID80383944RefChem:91442DTXCID50334968806-988-7Benzonitrile, 3,5-dibromo-MFCD001787703,5-dibromobenzenecarbonitrileMaybridge1_0077943,5-dibromo-benzonitrileSCHEMBL200313

이름 더 보기

3,5-디브로모벤조니트릴3,5-Dibromobenzonitrile 97%3,5-Dibromobenzonitrile,97%

SCHEMBL7881397HMS563K06SBB055510TD1139AKOS005259306CS-W021811FD64131PS-7363

데이터베이스 식별자

CAS: 97165-77-0
PubChem CID: 2797690
DTXSID: DTXSID80383944
EC Number: 806-988-7
Nikkaji: J3.002.927E

물성

구조 계산 물성

XLogP: 3
극성 표면적: 23.8 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 1
회전 가능 결합 수: 0
무거운 원자 수: 10
형식 전하: 0
복잡도: 150

물리화학적 성질

녹는점: 98 °C · 98 °C
끓는 점: 261.2 · 261.2±20.0 °C(Predicted)
밀도: 2.06 · 2.06±0.1 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
색상: 흰색에서 밝은 노란색
InChI: InChI=1S/C7H3Br2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
InChIKey: QUJGDNCWTBTBQD-UHFFFAOYSA-N
SMILES: C(#N)C1=CC(Br)=CC(Br)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (25%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (25%)

안전 데이터

ridadr: 3276
HS 번호: 29269090
risk_code: 20/21/22-36/37/38
hazard_code: Xi
safety_code: 26-36/37/39-36-23-22-4
위험 등급: IRRITANT

화학 및 산업

응용 분야 · 1건

용도3,5-Dibromobenzonitrile is a chemical compound that can be found at high concentrations in the brain of patients with neurodegenerative diseases. 3,5-Dibromobenzonitrile has been shown to bind to metabotropic glutamate receptor 5 (mGluR5) and activate it; it also binds to glutamate receptors. The uptake of 3,5-dibromobenzonitrile by the body is dependent on its molecular orbital type and the functional groups present. Brain tissue samples from patients with neurodegenerative diseases have shown an increase in the amount of 3,5-dibromobenzonitrile binding to mGluR5. This increased binding may be due to a change in the molecular orbitals or functional groups on mGluR5, as well as an increase in expression of this receptor in diseased brains.