Methyl 2-(bromomethyl)benzoate

HCID 2734813CAS 2417-73-4

기본 정보

표준 SMILES: COC(=O)c1ccccc1CBr
InChIKey: QKASDIPENBEWBU-UHFFFAOYSA-N
분자식: C9H9BrO2
평균 분자량: 229.07 g/mol
단동위원소 질량: 227.97859163

이름 및 식별자

우선 이름: Methyl 2-(bromomethyl)benzoate
IUPAC: methyl 2-(bromomethyl)benzoate
영어명: Methyl 2-bromomethylbenzoate
분자식: C9H9BrO2
분자량: 229.07

이름 및 동의어

methyl 2-(bromomethyl)benzoateRefChem:813650815-005-0Methyl 2-bromomethylbenzoate2417-73-4Methyl 2-bromomethyl benzoate2-BROMOMETHYLBENZOIC ACID METHYL ESTERBenzoic acid, 2-(bromomethyl)-, methyl esterMFCD034259002-(Bromomethyl)-benzoic acid methyl esterMethyl (2-bromomethyl)benzoate2-(bromomethyl)benzoic acid methyl ester

이름 더 보기

RARECHEM AL BO 0035ART-CHEM-BB B0195662-BROMOMETHYL-1-BENZOIC ACID2-BroMoMethylbenzoic Methylestero-(Bromomethyl)benzoic acid methyl ester

Methyl2-bromomethylbenzoate2-Bromomethyl-benzoic acid methyl estermethyl-2-(bromomethyl)benzoatemethyl-alpha-bromotoluatemethyl o-bromomethylbenzoateMethyl-2-bromomethylbenzoatemethyl alpha-bromo-o-toluatemethyl 2-bromomethyl-benzoate

데이터베이스 식별자

CAS: 2417-73-4
PubChem CID: 2734813
DTXSID: DTXSID20370515
EC Number: 815-005-0
Nikkaji: J33.622J

물성

구조 계산 물성

XLogP: 2.9
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 159

물리화학적 성질

녹는점: 32 · 32-32.5 °C
끓는 점: 114 °C · 114 °C(Press: 0.44 Torr)
밀도: 1.46 · 1.460±0.06 g/cm3(Predicted)
저장 조건: 2 · under inert gas (nitrogen or Argon) at 2-8°C
용해도: 클로로포름(난용성), 헥산 (약간 용해됨)
물리적 상태: 고체
색상: 백색 저융점 물질
InChI: InChI=1S/C9H9BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-5H,6H2,1H3
InChIKey: QKASDIPENBEWBU-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=CC=C1CBr

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H290 (25%): May be corrosive to metals [Warning Corrosive to Metals]

P234, P260, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, 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 CategoriesMet. Corr. 1 (25%)

안전 데이터

HS 번호: 2916310090

화학 및 산업

응용 분야

용도Methyl 2-Bromomethylbenzoate is a reactant in the preparation of Methyl 2-((4-(2-(2-methylphenoxy)acetyl)piperazin-1-yl)methyl)benzoate with neuroprotective activity.