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

HCID 1551219

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 20595-30-6
표준 SMILES: O=C(O)/C=C/c1cccc(F)c1
InChIKey: RTSIUKMGSDOSTI-SNAWJCMRSA-N
분자식: C9H7FO2
평균 분자량: 166.15 g/mol
단동위원소 질량: 166.04300768

개요

RN given refers to (E)-isomer; structure given in first source

이름 및 식별자

우선 이름: (2E)-3-(3-Fluorophenyl)-2-propenoic acid
IUPAC: (E)-3-(3-fluorophenyl)prop-2-enoic acid
영어명: 3-Fluorocinnamic acid
분자식: C9H7FO2
분자량: 166.15

이름 및 동의어

3-Fluorocinnamic acid20595-30-6Meta-fluorocinnamate(2E)-3-(3-Fluorophenyl)-2-propenoic acidDTXSID001276012RefChem:800367DTXCID401706548243-902-1trans-3-Fluorocinnamic acid3-(3-Fluorophenyl)acrylic acidm-Fluorocinnamic acid(E)-3-(3-Fluorophenyl)acrylic acid

이름 더 보기

(Z)-3-(3-fluorophenyl)acrylic acidAKOS BBS-00006451RARECHEM BK HC T308TIMTEC-BB SBB006621TRANS-M-FLUOROCINNAMIC3-fluorincinnamic acid(E)-m-Fluorocinnamic acid

(E)-3-(3-fluorophenyl)prop-2-enoic acid(2E)-3-(3-Fluorophenyl)Prop-2-Enoic AcidMFCD000043832-Propenoic acid, 3-(3-fluorophenyl)-, (2E)-trans 3-fluorocinnamic acid(E)-3-Fluorocinnamic Acid3-(3-fluorophenyl)prop-2-enoic acidEINECS 207-281-0

데이터베이스 식별자

CAS: 20595-30-6、458-46-8
PubChem CID: 1551219
DTXSID: DTXSID001276012
EC Number: 243-902-1
Nikkaji: J196.171C、J280.626F

물성

구조 계산 물성

XLogP: 2
극성 표면적: 37.3 Å²
수소 결합 공여자 수: 1
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 189

물리화학적 성질

녹는점: 162 · 162-164 °C(lit.)
끓는 점: 290 °C · 290°C (rough estimate)
밀도: 1.2247 · 1.2247 (estimate)
저장 조건: Sealed in dry,Room Temperature
산도 계수 (pKa): 4.29 · 4.29±0.10(Predicted)
BRN: 1365172 · 1365172
InChI: 1S/C9H7FO2/c10-8-3-1-2-7(6-8)4-5-9(11)12/h1-6H,(H,11,12)/b5-4+
InChIKey: RTSIUKMGSDOSTI-SNAWJCMRSA-N
SMILES: OC(=O)\C=C\c1cccc(F)c1

화학적 성질

white amorphous powder

안전 및 규제

GHS 분류

GHS Classification · 4건

Danger

H301 (83.3%): Toxic if swallowed [Danger Acute toxicity, oral]

P261, P264, P264+P265, P270, P271, P280, P301+P316, 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 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.

유해성 정보

Hazard Classes and CategoriesAcute Tox. 3 (83.3%)

안전 데이터

wgk: 3
ridadr: UN 2811 6.1/PG 3
HS 번호: 29163990
risk_code: 36/37/38-22
hazard_code: Xi,Xn
safety_code: 26-36-37/39-26/37/39-24/25
위험 등급: IRRITANT
Hazard Classifications: Acute Tox. 3 OralEye Irrit. 2Skin Irrit. 2STOT SE 3
스토리지 클래스: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

화학 및 산업

응용 분야

일반 설명Aerobic degradation of 4-fluorocinnamic acid by Rhodococcus strain S2 isolated from a biofilm reactor operating for the treatment of 2-fluorophenol has been reported.