Methyl 4-(bromomethyl)benzoate
기본 정보
- CAS
2417-72-3- 표준 SMILES
COC(=O)c1ccc(CBr)cc1- InChIKey
NLWBJPPMPLPZIE-UHFFFAOYSA-N- 분자식
- C9H9BrO2
- 평균 분자량
- 229.07 g/mol
- 단동위원소 질량
- 227.97859163
이름 및 식별자
- 우선 이름
- Methyl 4-(bromomethyl)benzoate
- IUPAC
- methyl 4-(bromomethyl)benzoate
- 영어명
- Methyl 4-(bromomethyl)benzoate
- 분자식
- C9H9BrO2
- 분자량
- 229.07
이름 및 동의어
Methyl 4-(bromomethyl)benzoate2417-72-3Benzoic acid, 4-(bromomethyl)-, methyl esterDTXSID4049406DTXCID3029366RefChem:157566methyl (4-bromomethyl) benzoate607-335-7InChI=1/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1HNLWBJPPMPLPZIE-UHFFFAOYSA-NMethyl 4-bromomethylbenzoate4-(Bromomethyl)benzoic Acid Methyl Ester
이름 더 보기
NSC 83959BroMoMethyl benzoate4-broMo-Methyl benzoateMethyl α-broMo-p-toluateMethyl bromomethylbenzoateMethyl 4-broMoMethylbenzoatoMETHYL ALPHA-BROMO-P-TOLUATE4-Bromo Benzoic methyl EsterMethyl-4-(bromethyl benzoate)methyl 4-bromomethylbenzoatae
4-bromomethylbenzoic acid methyl estermethyl4-(bromomethyl)benzoateMFCD00032453methyl-4-(bromomethyl)benzoateC9GY6V54X6NSC-839594-(Methoxycarbonyl)benzyl bromide4-carbomethoxybenzyl bromide
데이터베이스 식별자
- CAS
2417-72-3- PubChem CID
- 256687
- DTXSID
DTXSID4049406- ChEMBL
CHEMBL3183843- UNII
- C9GY6V54X6
- EC Number
- 607-335-7
- Nikkaji
- J33.623H
물성
구조 계산 물성
- XLogP
- 2.9
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 3
- 무거운 원자 수
- 12
- 형식 전하
- 0
- 복잡도
- 151
물리화학적 성질
- 녹는점
- 57 · 57-58 °C(lit.)
- 끓는 점
- 130 · 130-135 °C2 mm Hg(lit.)
- 밀도
- 1 · 1,47 g/cm3
- 굴절률
- 1.532 · 1.5320 (estimate)
- 인화점
- 130 · 130-135°C/2mm
- 저장 조건
- 2 · under inert gas (nitrogen or Argon) at 2-8°C
- 용해도
- 클로로포름, 메탄올에 용해됨
- 물리적 상태
- 결정질 분말, 결정 및/또는 덩어리
- 색상
- 흰색에서 노란색으로
- 수용성
- 물에 잘 녹지 않고, 에탄올과 에테르에 잘 녹고, 할로겐화 유기용매에는 잘 녹지 않습니다.
- BRN
- 1867272 · 1867272
- InChI
- InChI=1S/C9H9BrO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3
- InChIKey
- NLWBJPPMPLPZIE-UHFFFAOYSA-N
- SMILES
- C(OC)(=O)C1=CC=C(CBr)C=C1
화학적 성질
white to off-white crystalline powder
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Danger
H301 (84%): Toxic if swallowed [Danger Acute toxicity, oral]
P233, P260, P264, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P342+P316, P363, P403, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 50 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory InformationBenzoic acid, 4-(bromomethyl)-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesAcute Tox. 3 (84%)
안전 데이터
- wgk
- 3
- ridadr
- UN 3261 8/PG 2
- HS 번호
- 29163990
- risk_code
- 22-34-43
- hazard_code
- C
- safety_code
- 26-36/37/39-45-25
- 포장분류
- III
- 위험 등급
- 8
- 위험 참고 사항
- Irritant
- Hazard Classifications
- Acute Tox. 3 OralResp. Sens. 1Skin Corr. 1B
- 스토리지 클래스
- 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects
화학 및 산업
응용 분야
용도Methyl 4-(bromomethyl)benzoate is an ester derivative of a bromoalkylated benzoic acid. Methyl 4-(bromomethyl)benzoate is used in the preparation of potential anti-HIV agents. It i s also used as a catalyst for rearrangement of benzylthiothiazoline derivatives in the preparation aldose reductase inhibitors.
일반 설명Methyl 4-(bromomethyl)benzoate is an ester. It is a lachrymator and an important drug intermediate. Ester group is slightly twisted out of the plane of the central aromatic ring in methyl 4-(bromomethyl)benzoate.
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