3-(2-브로모페닐)프로피온산

3-(2-Bromophenyl)propionic acid

HCID 316010CAS 15115-58-9

부분 구조 검색 유사 구조 찾기

기본 정보

표준 SMILES: O=C(O)CCc1ccccc1Br
InChIKey: AOACQJFIGWNQBC-UHFFFAOYSA-N
분자식: C9H9BrO2
평균 분자량: 229.07 g/mol
단동위원소 질량: 227.97859163

이름 및 식별자

우선 이름: 3-(2-Bromophenyl)propionic acid
IUPAC: 3-(2-bromophenyl)propanoic acid
현지명: 3-(2-브로모페닐)프로피온산
영어명: 3-(2-Bromophenyl)propionic acid
분자식: C9H9BrO2
분자량: 229.07

이름 및 동의어

3-(2-Bromophenyl)propionic acidDTXSID30311434RefChem:490749DTXCID00262560629-087-915115-58-93-(2-bromophenyl)propanoic acidBENZENEPROPANOIC ACID, 2-BROMO-MFCD01310791SCHEMBL7573AB3202CS-W007510

이름 더 보기

3-(2-브로모페닐)프로피온산O-broMophenolpropionic acid2-bromobenzenepropionic acid3-(2-Bromophenyl)propionicaci2-BroMo-benzenepropanoic acidBenzenepropanoic acid,2-broMo-3-(2-Bromophenyl)propionicAcid>3-(2-Bromophenyl)propanoic acid 98%

NSC-2431893-(2-Bromophenyl)propionic acid, 97%3-(2-Bromophenyl)propionicacidBCP22392(r)-2-bromo-3-benzenepropanoic acidNSC243189FT-06020313-(bromophenyl)propionic acid

데이터베이스 식별자

CAS: 15115-58-9
PubChem CID: 316010
DTXSID: DTXSID30311434
EC Number: 629-087-9
Nikkaji: J2.537.293J

물성

구조 계산 물성

XLogP: 2.4
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 3
무거운 원자 수: 12
형식 전하: 0
복잡도: 159

물리화학적 성질

녹는점: 98 · 98-102 °C (lit.)
끓는 점: 186 °C/15mmHg · 186°C/15mmHg(lit.)
밀도: 1.531 · 1.531±0.06 g/cm3(Predicted)
굴절률: 1.579 · 1.579
인화점: 154 · 154.0±20.9 °C
저장 조건: Sealed in dry,Room Temperature
용해도: 메탄올에 용해됨
물리적 상태: powder to crystal
산도 계수 (pKa): 4.6 · 4.60±0.10(Predicted)
색상: White to Orange to Green
InChI: InChI=1S/C9H9BrO2/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4H,5-6H2,(H,11,12)
InChIKey: AOACQJFIGWNQBC-UHFFFAOYSA-N
SMILES: C1(CCC(O)=O)=CC=CC=C1Br

화학적 성질

White solid

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (95.6%): Harmful if swallowed [Warning Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 4 (95.6%)

안전 데이터

wgk: 2
ridadr: 3261
HS 번호: 29163990
risk_code: 22-36/37/38
hazard_code: Xn,Xi
safety_code: 26-36
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 1건

일반 설명3-(2-Bromophenyl)propionic acid is an important compound used as a pharmaceutical intermediate. It can be employed in the synthesis of compounds that reverse PD-1 resistance or macrolide compounds (MC4R agonists). The bromine atom and carboxyl group in its structure are key to the compound's high reactivity, facilitating the synthesis of other, more complex active molecules.