3-Bromoisonicotinic acid

HCID 817972CAS 13959-02-9

기본 정보

표준 SMILES: O=C(O)c1ccncc1Br
InChIKey: AVXWWBFBRTXBRM-UHFFFAOYSA-N
분자식: C6H4BrNO2
평균 분자량: 202.01 g/mol
단동위원소 질량: 200.94254047

이름 및 식별자

우선 이름: 3-Bromoisonicotinic acid
IUPAC: 3-bromopyridine-4-carboxylic acid
영어명: 3-Bromoisonicotinic acid
분자식: C6H4BrNO2
분자량: 202.01

이름 및 동의어

3-bromoisonicotinic acid13959-02-93-bromopyridine-4-carboxylic acidDTXSID60355886RefChem:499350DTXCID70306945675-789-33-Bromo-4-pyridinecarboxylic acid4-PYRIDINECARBOXYLIC ACID, 3-BROMO-3-Bromo-isonicotinic acidMFCD000409443-Bromoisonicotinicacid

이름 더 보기

IFLAB-BB F1957-0038Dry Vitamin E Acetate3-Bromoisonicotinicaci-Bromoisonicotinic acid(2-azanylphenyl)methanol3-Bromopyridine-4-carboxyL3-BroMo-4-carboxy-pyridine

5-bromoisonicotinic acidSCHEMBL480991HMS1655D02NA-0700EN300-83251AC-907/30003054F1957-00383-Bromo-4-py

데이터베이스 식별자

CAS: 13959-02-9
PubChem CID: 817972
DTXSID: DTXSID60355886
EC Number: 675-789-3

물성

구조 계산 물성

XLogP: 1.1
극성 표면적: 50.2 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 1
무거운 원자 수: 10
형식 전하: 0
복잡도: 140

물리화학적 성질

녹는점: 237 · 237-238
끓는 점: 403.1 · 403.1±30.0 °C(Predicted)
밀도: 1.813 · 1.813±0.06 g/cm3(Predicted)
인화점: 197 · 197.
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
산도 계수 (pKa): 0.6 · 0.60±0.10(Predicted)
물리적 상태: 고체
색상: 회백색
InChI: InChI=1S/C6H4BrNO2/c7-5-3-8-2-1-4(5)6(9)10/h1-3H,(H,9,10)
InChIKey: AVXWWBFBRTXBRM-UHFFFAOYSA-N
SMILES: C1=NC=CC(C(O)=O)=C1Br

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (87%): Harmful if swallowed [Warning Acute toxicity, oral]

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

Aggregated GHS information provided per 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (87%)

안전 데이터

wgk: 3
HS 번호: 2933399990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36/37/39-22
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-Bromoisonicotinic acid, as the most important intermediate in isonicotinic acid derivatives, is mainly used in the manufacture of anti-tuberculosis drugs, but also in the synthesis of amides, hydrazides, esters and other derivatives.