Methyl 4-bromopicolinate

HCID 12828947CAS 29681-42-3

기본 정보

표준 SMILES: COC(=O)c1cc(Br)ccn1
InChIKey: JZFLATQBIPILFS-UHFFFAOYSA-N
분자식: C7H6BrNO2
평균 분자량: 216.03 g/mol
단동위원소 질량: 214.95819

이름 및 식별자

우선 이름: Methyl 4-bromopicolinate
IUPAC: methyl 4-bromopyridine-2-carboxylate
영어명: 4-Bromo-pyridine-2-carboxylic acid methyl ester
분자식: C7H6BrNO2
분자량: 216.03

이름 및 동의어

Methyl 4-BromopicolinateRefChem:816300803-526-629681-42-3Methyl 4-bromopyridine-2-carboxylate4-Bromo-pyridine-2-carboxylic acid methyl esterMFCD073748974-Bromopyridine-2-carboxylic acid methyl ester2-PYRIDINECARBOXYLIC ACID, 4-BROMO-, METHYL ESTERmethyl4-bromopicolinateDTXSID10510923methyl 4-bromopicolinate, AldrichCPR

이름 더 보기

Picolinic acid, 4-broMethyl 4-broMopyridine-2-...METHYL 4-BROMO-2-PYRIDINECARBOXYLATE4-BROMO-PYRIDINE-2-CARBOXYLIC ACID METPicolinic acid, 4-bromo-, methyl esterMethyl 4-bromopyridine-2-carboxylate 97%Methyl 4-broMopyridine-2-carboxylate, 97+%4-Bromo-2-pyridinecarboxylic acid methyl ester

AKOS005258931CS-W009166PB309174-Bromo-2-(methoxycarbonyl)pyridine4-Bromopyridine-2-carboxylic acid methylesterSCHEMBL106793SCHEMBL29735357JZFLATQBIPILFS-UHFFFAOYSA-N

데이터베이스 식별자

CAS: 29681-42-3
PubChem CID: 12828947
DTXSID: DTXSID10510923
EC Number: 803-526-6
Nikkaji: J149.524K

물성

구조 계산 물성

XLogP: 1.7
극성 표면적: 39.2 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 151

물리화학적 성질

녹는점: 54 · 54-56
끓는 점: 286 · 286.0±20.0 °C(Predicted)
밀도: 1.579 · 1.579±0.06 g/cm3(Predicted)
저장 조건: 2 · Inert atmosphere,2-8°C
산도 계수 (pKa): -0.25 · -0.25±0.10(Predicted)
물리적 상태: 고체
수용성: 물에 약간 용해됩니다.
InChI: InChI=1S/C7H6BrNO2/c1-11-7(10)6-4-5(8)2-3-9-6/h2-4H,1H3
InChIKey: JZFLATQBIPILFS-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=CC(Br)=C1

화학적 성질

yellow solid

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]

P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)

Aggregated GHS information provided per 68 reports by companies from 2 notifications to the ECHA C&L Inventory.；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 CategoriesEye Irrit. 2A (100%)

안전 데이터

HS 번호: 2933399990
risk_code: 36
hazard_code: Xi
safety_code: 26
위험 등급: IRRITANT
위험 참고 사항: Irritant/Keep Cold

화학 및 산업

응용 분야 · 1건

용도It finds its application as a useful synthetic intermediate and in the straightforward and efficient synthesis of 3-benzyloxy-4-bromopicolinate ester and 3-benzyloxy-5-bromopicolinate ester, common building blocks for pharmaceuticals and agrochemicals. It is used in the synthesis of biaryl mannoside FimH inhibitors for use in urinary infection treatment.