3-(2-Methylphenyl)prop-2-enoic acid

HCID 98306

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 2373-76-4
표준 SMILES: Cc1ccccc1C=CC(=O)O
InChIKey: RSWBWHPZXKLUEX-UHFFFAOYSA-N
분자식: C10H10O2
평균 분자량: 162.18 g/mol
단동위원소 질량: 162.06807956

이름 및 식별자

우선 이름: 3-(2-Methylphenyl)prop-2-enoic acid
IUPAC: 3-(2-methylphenyl)prop-2-enoic acid
영어명: 2-Methylcinnamic acid
분자식: C10H10O2
분자량: 162.19

이름 및 동의어

3-(2-methylphenyl)prop-2-enoic acid2-Methylcinnamicacid(2E)-3-(2-methylphenyl)acrylic acidss-Toluylacrylsaure2-methyl cinnamic acidSCHEMBL785562-Methylcinnamic acid (NIST)SCHEMBL15105173-(o-tolyl)prop-2-enoic acidSCHEMBL29386378RSWBWHPZXKLUEX-UHFFFAOYSA-NAAA93957

이름 더 보기

o-Methylcinnamic acid(E)-3-(o-Tolyl)acrylic acid5-Bromovaniline2-Methylciamic acidRARECHEM BK HC T303TIMTEC-BB SBB0039462-Methylcinnamicaci2-METHYLCINNAMIC ACIDSPECS AI-942/25034752METHYLCINNAMIC ACID,2-

AKOS025116637DB-046231F980649

데이터베이스 식별자

CAS: 2373-76-4
PubChem CID: 98306
DTXSID: DTXSID101314786

물성

구조 계산 물성

XLogP: 2.3
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 2
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 184

물리화학적 성질

녹는점: 174 · 174-176 °C(lit.)
끓는 점: 228.88 °C · 228.88°C (rough estimate)
밀도: 1.0281 · 1.0281 (rough estimate)
굴절률: 1.5766 · 1.5766 (estimate)
저장 조건: Sealed in dry,Room Temperature
용해도: almost transparency in Methanol
물리적 상태: powder to crystal
산도 계수 (pKa): 4.5 · 4.5(at 25℃)
색상: 흰색에서 거의 흰색
BRN: 2500607 · 2500607
InChI: 1S/C10H10O2/c1-8-4-2-3-5-9(8)6-7-10(11)12/h2-7H,1H3,(H,11,12)/b7-6+
InChIKey: RSWBWHPZXKLUEX-VOTSOKGWSA-N
SMILES: Cc1ccccc1\C=C\C(O)=O
LogP: 2.87 · 2.870 (est)

화학적 성질

White flakes or crystal

안전 및 규제

안전 데이터

wgk: 3
HS 번호: 29163990
risk_code: 36/37/38
hazard_code: Xi
safety_code: 37/39-26-36-24/25
위험 등급: IRRITANT
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야 · 2건

용도2-Methylcinnamic acid may be used as starting reagent for the total synthesis of the cytotoxic alkaloid, 22-hydroxyacuminatine and for the preparation of (E)-2-methylcinnamic acid i-butylammonium salt.

일반 설명2-Methylcinnamic acid has been reported to exhibit strong anti-fungal activity against white-rot fungus Lenzites betulina and brown-rot fungus Laetiporus sulphureus. Hydrogenation of 2-methylcinnamic acid using Walphos ligands and their biferrocene analogs has been studied.