메틸-5-브로모-2피리미딘카르복실레이트

Methyl 5-bromopyrimidine-2-carboxylate

HCID 45790831

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 89581-38-4
표준 SMILES: COC(=O)c1ncc(Br)cn1
InChIKey: XILAKTMDKMVJQV-UHFFFAOYSA-N
분자식: C6H5BrN2O2
평균 분자량: 217.02 g/mol
단동위원소 질량: 215.95344

이름 및 식별자

우선 이름: Methyl 5-bromopyrimidine-2-carboxylate
IUPAC: methyl 5-bromopyrimidine-2-carboxylate
현지명: 메틸-5-브로모-2피리미딘카르복실레이트
영어명: Methyl-5-bromo-2 pyrimidine carboxylate
분자식: C6H5BrN2O2
분자량: 217.02

이름 및 동의어

Methyl 5-Bromopyrimidine-2-carboxylate89581-38-4DTXSID90672336RefChem:356033DTXCID90623085676-315-8Methyl 5-bromopyrimidine-2-carboxyateMFCD11111606METHYL-5-BROMO-2 PYRIMIDINE CARBOXYLATE5-BROMO-PYRIMIDINE-2-CARBOXYLIC ACID METHYL ESTER5-bromopyrimidine-2-carboxylic acid methyl esterAKOS005256601

이름 더 보기

메틸-5-브로모-2피리미딘카르복실레이트5-Bromopyrimidine-2-carboxylateMethyl 5-bromopyrimidine-2- carboxylate, 98%5-BroMopyriMidin-2-carboxylic acid Methyl ester5-Bromo-2-pyrimidinecarboxylic acid methyl esterMethyl-5-bromo-2 pyrimidine carboxylate ISO 9001：2015 REACH5-Bromo-2-(methoxycarbonyl)pyrimidine, 5-Bromo-2-(methoxycarbonyl)-1,3-diazine

PB26634DS-11005SY0068062-PYRIMIDINECARBOXYLIC ACID, 5-BROMO-, METHYL ESTERmethyl?5-bromopyrimidine-2-carboxylateFT-0689758XILAKTMDKMVJQV-UHFFFASCHEMBL658257

데이터베이스 식별자

CAS: 89581-38-4
PubChem CID: 45790831
DTXSID: DTXSID90672336
EC Number: 676-315-8

물성

구조 계산 물성

XLogP: 0
극성 표면적: 52.1 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 4
회전 가능 결합 수: 2
무거운 원자 수: 11
형식 전하: 0
복잡도: 146

물리화학적 성질

녹는점: 149 °C · 149°C(lit.)
끓는 점: 314.4 · 314.4±34.0 °C(Predicted)
밀도: 1.669 · 1.669
저장 조건: Inert atmosphere,Room Temperature
용해도: 메탄올에 용해됨
산도 계수 (pKa): -2.81 · -2.81±0.22(Predicted)
물리적 상태: 고체
색상: 하얀색
InChI: InChI=1S/C6H5BrN2O2/c1-11-6(10)5-8-2-4(7)3-9-5/h2-3H,1H3
InChIKey: XILAKTMDKMVJQV-UHFFFAOYSA-N
SMILES: C1(C(OC)=O)=NC=C(Br)C=N1

안전 및 규제

GHS 분류

GHS Classification · 5건

Warning

H302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (20%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (20%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 5 reports by companies from 4 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.