5-Bromovaleric acid (HCID 16368)

이름 및 식별자

우선 이름: 5-Bromovaleric acid
IUPAC: 5-bromopentanoic acid
영어명: 5-Bromovaleric acid
분자식: C5H9BrO2
분자량: 181.03

이름 및 동의어

5-Bromovaleric acid5-BROMOPENTANOIC ACID2067-33-6Pentanoic acid, 5-bromo-5-Bromo-n-valeric acidValeric acid, 5-bromo-MFCD000044145-bromo valeric acid5-bromoval eric acidValeric acid, 5-bromoEINECS 218-185-3UNII-Z7DY4J7HZR

이름 더 보기

eric acid5-valeric5-BromovaL5-BROMOVALENC ACID5-bromoacetic acidRARECHEM AL BO 01815-BROMRVALERIC ACID5-bromo-pentanoicaci

.delta.-Bromovaleric acidZ7DY4J7HZR5-BROMOPENTANOICACIDSCHEMBL214058DTXSID2062163NSC-53507AKOS000120301PD192647

데이터베이스 식별자

CAS: 2067-33-6
PubChem CID: 16368
DTXSID: DTXSID2062163
UNII: Z7DY4J7HZR
EC Number: 218-185-3
Nikkaji: J22.500B

물성

구조 계산 물성

XLogP: 1.4
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 4
무거운 원자 수: 8
형식 전하: 0
복잡도: 72.8

실험 및 물리화학적 성질

Chemical ClassesOther Classes -> Organic Acids

SpringerMaterials PropertiesNuclear quadrupole resonance spectroscopy

Vapor Pressure0.01 [mmHg]

Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]

물리화학적 성질

녹는점: 38 · 38-40 °C (lit.)
끓는 점: 142 · 142-145 °C (13 mmHg)
밀도: 1.421 · 1.4210 (rough estimate)
굴절률: 1.479 · 1.4790 (estimate)
인화점: 230 °F · >230 °F
저장 조건: 30 °C · Store below +30°C.
용해도: 95 % · 95% 에탄올: 용해성50mg/mL, 투명, 무색~미황색
물리적 상태: 결정 또는 결정성 분말
산도 계수 (pKa): 4 · 4+-.0.10(Predicted)
색상: 노란색에서 밝은 갈색까지
수용성: 에탄올에 용해됩니다. 물에 불용성.
BRN: 1745664 · 1745664
InChI: 1S/C5H9BrO2/c6-4-2-1-3-5(7)8/h1-4H2,(H,7,8)
InChIKey: WNXNUPJZWYOKMW-UHFFFAOYSA-N
SMILES: OC(=O)CCCCBr
NIST: 5 · Valeric acid, 5-bromo(2067-33-6)
EPA: 5 · 5-Bromovaleric acid (2067-33-6)

화학적 성질

yellowish to light brown crystals or cryst. powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H302 (15.3%): Harmful if swallowed [Warning Acute toxicity, oral]

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 59 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Regulatory Information · 2건

Status: Active Update: 09-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/19312

5-Bromovaleric acid: Does not have an individual approval but may be used under an appropriate group standard

Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See 3-Bromopropionic acid.

Hazard Classes and CategoriesAcute Tox. 4 (15.3%)

독성 정보

Adverse EffectsDermatotoxin - Skin burns.

안전 데이터

wgk: 3
tsca: TSCA listed
ridadr: UN3261
HS 번호: 29159080
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-36
포장분류: III
위험 등급: 8
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

용도 및 제조

General Manufacturing InformationPentanoic acid, 5-bromo-: ACTIVE

응용 분야 · 2건

개요5-Bromovaleric acid is an important raw material for organic synthesis and a commonly used reagent for chemical reactions. It can be used in the synthesis of the natural mosquito egg-laying pheromone red-6-acetoxy-5-hexadecanolactone, alkylammonium amphoteric amino acid derivatives and water-soluble nanoplatelets.

용도5-Bromovaleric acid is used in the synthesis of inhibitors for aminoglycoside resistant bacteria. 5-Bromovaleric acid is also used in the preparation of sequence specific base pair mimics as topoisomerase IB inhibitors.