기본 정보
- CAS
5445-19-2- 표준 SMILES
CCCCC(Br)C(=O)OC- InChIKey
YGLPDRIMFIXNBI-UHFFFAOYSA-N- 분자식
- C7H13BrO2
- 평균 분자량
- 209.08 g/mol
- 단동위원소 질량
- 208.00989176
이름 및 식별자
- 우선 이름
- Hexanoic acid, 2-bromo-, methyl ester
- IUPAC
- methyl 2-bromohexanoate
- 영어명
- Methyl 2-bromohexanoate
- 분자식
- C7H13BrO2
- 분자량
- 209.08
이름 및 동의어
Methyl 2-bromohexanoate5445-19-2Hexanoic acid, 2-bromo-, methyl esterEINECS 226-643-9DTXSID9052715NSC 21976RefChem:146172DTXCID4031308226-643-92-BROMOHEXANOIC ACID METHYL ESTER4554-19-2Methyl 2-bromocaproate
이름 더 보기
Amiodarone Impurity 312-Bromohexanoate methylMethyl2-Bromohexanoate>Methyl 2-bromohexanoate 99%METHYL ALPHA-BROMO HEXANOATEMethyl 2-bromohexanoate >=99.0% (GC)2-BROMOHEXANOIC ACID METHYL ESTER 99%
METHYL2-BROMOHEXANOATE70288-61-8MFCD000450382-BromohexanoicacidmethylesterBR1274methyl bromohexanoateMETHYL-2-BROMOCAPROATESCHEMBL873757
데이터베이스 식별자
- CAS
5445-19-2- PubChem CID
- 95578
- DTXSID
DTXSID9052715- EC Number
- 226-643-9
- Nikkaji
- J106.087B
물성
구조 계산 물성
- XLogP
- 2.7
- 극성 표면적
- 26.3 Ų
- 수소 결합 공여자 수
- 0
- 수소 결합 수용자 수
- 2
- 회전 가능 결합 수
- 5
- 무거운 원자 수
- 10
- 형식 전하
- 0
- 복잡도
- 104
물리화학적 성질
- 끓는 점
- 94 °C/15mmHg · 94°C/15mmHg(lit.)
- 밀도
- 1.289 g/mL · 1.289 g/mL at 20 °C (lit.)
- 증기압
- 32 Pa · 32Pa at 25℃
- 굴절률
- 20 · n20/D 1.455
- 인화점
- 69 °C · 69 °C
- 저장 조건
- 2 · Storage temp. 2-8°C
- 물리적 상태
- 투명한 액체
- 색상
- 무색 내지 거의 무색
- BRN
- 1722052 · 1722052
- InChI
- 1S/C7H13BrO2/c1-3-4-5-6(8)7(9)10-2/h6H,3-5H2,1-2H3
- InChIKey
- YGLPDRIMFIXNBI-UHFFFAOYSA-N
- SMILES
- CCCCC(Br)C(=O)OC
- LogP
- 2.61 at · 2.61 at 25℃
- EPA
- 2 · Hexanoic acid, 2-bromo-, methyl ester (5445-19-2)
안전 및 규제
GHS 분류
GHS Classification
Danger
H314 (86.9%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
P260, P264, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P332+P317, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 61 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Regulatory Information
PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.
Status: Active Update: 09-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/17073
Hazard Classes and CategoriesSkin Corr. 1B (86.9%)
안전 데이터
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 1993
- HS 번호
- 29159000
- risk_code
- 36/37/38-36/38
- hazard_code
- Xi
- safety_code
- 26-36-36/37/39
- F 고인화성물질
- 19
- 스토리지 클래스
- 10 - Combustible liquids
화학 및 산업
용도 및 제조
General Manufacturing InformationHexanoic acid, 2-bromo-, methyl ester: INACTIVE
응용 분야
용도Methyl 2-bromohexanoate was used in the synthesis of 2-butyl-2H-pyrido[3,2-b]-1,4-oxazin-3(4H)-one.
일반 설명Methyl 2-bromohexanoate undergoes addition reaction with methyl-10-undecenoate to yield lactone and dimethyl-2-butyltridecandioate.
상·하류 제품 정보
하류 제품
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