(2E)-3-(3-Thienyl)-2-propenoic acid

HCID 735793

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 102696-71-9
표준 SMILES: O=C(O)/C=C/c1ccsc1
InChIKey: VYRYYUKILKRGDN-OWOJBTEDSA-N
분자식: C7H6O2S
평균 분자량: 154.19 g/mol
단동위원소 질량: 154.00885043

이름 및 식별자

우선 이름: (2E)-3-(3-Thienyl)-2-propenoic acid
IUPAC: (E)-3-thiophen-3-ylprop-2-enoic acid
영어명: 3-(3-THIENYL)ACRYLIC ACID
분자식: C7H6O2S
분자량: 154.19

이름 및 동의어

102696-71-9(2E)-3-(3-Thienyl)-2-propenoic acidDTXSID601294323RefChem:1049780DTXCID6017248713-(3-Thienyl)acrylic acid1195-52-4(e)-3-(thiophen-3-yl)acrylic acid3-(thiophen-3-yl)acrylic acidtrans-3-(3-Thienyl)acrylic acid3-thien-3-ylacrylic acid(2E)-3-(thiophen-3-yl)prop-2-enoic acid

이름 더 보기

TIMTEC-BB SBB004033RARECHEM BK HC S195LABOTEST-BB LT004549853-THIOPHEN-3-YL-ACRYLIC ACIDTRANS-3-THIOPHENEACRYLIC ACID3-(3-THIENYL)-2-PROPENOIC ACID

3-Thiopheneacrylic Acid(E)-3-thiophen-3-ylprop-2-enoic acid2-Propenoic acid, 3-(3-thienyl)-, (2E)-MFCD00014535Trans-3-(3-thienyl)acrylicAI-942/25034372trans-3-(3-Thienyl)acrylic acid, 97%PD020346

데이터베이스 식별자

CAS: 102696-71-9、1195-52-4
PubChem CID: 735793
DTXSID: DTXSID601294323
ChEMBL: CHEMBL3397062
EC Number: 214-800-4、626-606-0
Nikkaji: J1.595.850B、J1.600.515K、J203.465D

물성

구조 계산 물성

XLogP: 1.6
극성 표면적: 65.5 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 10
형식 전하: 0
복잡도: 154

물리화학적 성질

녹는점: 152 · 152-154 °C (lit.)
끓는 점: 298.9 · 298.9±15.0 °C(Predicted)
밀도: 1.346 · 1.346±0.06 g/cm3(Predicted)
저장 조건: Keep in dark place,Sealed in dry,Room Temperature
용해도: 클로로포름(약간 용해됨), 메탄올(약간 용해됨)
산도 계수 (pKa): 4.45 · 4.45±0.10(Predicted)
물리적 상태: 고체
색상: 옅은 갈색
BRN: 112245 · 112245
InChI: 1S/C7H6O2S/c8-7(9)2-1-6-3-4-10-5-6/h1-5H,(H,8,9)/b2-1+
InChIKey: VYRYYUKILKRGDN-OWOJBTEDSA-N
SMILES: OC(=O)\C=C\c1ccsc1

안전 및 규제

GHS 분류

GHS Classification · 6건

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

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

Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]

유해성 정보

Hazard Classes and Categories · 2건

Skin Irrit. 2 (100%)

안전 데이터

wgk: 3
risk_code: 36/37/38
hazard_code: Xi
safety_code: 26-37/39
Hazard Classifications: Eye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 11 - Combustible Solids

화학 및 산업

응용 분야

용도3-(3-Thienyl)acrylic Acid can be used as antitumor agents.

일반 설명trans-3-(3-Thienyl)acrylic acid (thaH) forms [Mn12] complexes having sulfur-containing carboxylates, [Mn12O12(tha)16(H2O)4]. Magnetic property of these complexes has been investigated.