RARECHEM알BF0500

Methyl 3-fluoro-4-methylbenzoate

HCID 18973767

노트 반응

부분 구조 검색 유사 구조 찾기

기본 정보

CAS: 87808-48-8
표준 SMILES: COC(=O)c1ccc(C)c(F)c1
InChIKey: RAFFOVQBMRBRCS-UHFFFAOYSA-N
분자식: C9H9FO2
평균 분자량: 168.16 g/mol
단동위원소 질량: 168.05865775

이름 및 식별자

우선 이름: Methyl 3-fluoro-4-methylbenzoate
IUPAC: methyl 3-fluoro-4-methylbenzoate
현지명: RARECHEM알BF0500
영어명: RARECHEM AL BF 0500
분자식: C9H9FO2
분자량: 168.16

이름 및 동의어

Methyl 3-fluoro-4-methylbenzoate87808-48-8DTXSID30597014RefChem:354994DTXCID70547775963-057-9Methyl 3-fluoro-4-methyl benzoateMFCD062037863-fluoro-4-methylbenzoic acid methyl esterMethyl 3-fluoro-4-methyl-benzoateMethyl3-fluoro-4-methylbenzoateBENZOIC ACID, 3-FLUORO-4-METHYL-, METHYL ESTER

이름 더 보기

RARECHEM알BF0500RARECHEM AL BF 0500Methyl 3-fluoro-4-methybenzoateMethyl 3-fluoro-4-methylbenzoate, 98%

3-fluoro-4-methyl-benzoic acid methyl esterSCHEMBL1495863SCHEMBL5739315RAFFOVQBMRBRCS-UHFFFAOYSA-NCL8553AKOS009038875AB23209CS-W022829

데이터베이스 식별자

CAS: 87808-48-8
PubChem CID: 18973767
DTXSID: DTXSID30597014
EC Number: 963-057-9
Nikkaji: J3.764.745D

물성

구조 계산 물성

XLogP: 2.2
극성 표면적: 26.3 Å²
수소 결합 공여자 수: 0
수소 결합 수용자 수: 3
회전 가능 결합 수: 2
무거운 원자 수: 12
형식 전하: 0
복잡도: 170

물리화학적 성질

끓는 점: 222.1 · 222.1±28.0 °C(Predicted)
밀도: 1.137 · 1.137±0.06 g/cm3(Predicted)
저장 조건: Sealed in dry,Room Temperature
InChI: InChI=1S/C9H9FO2/c1-6-3-4-7(5-8(6)10)9(11)12-2/h3-5H,1-2H3
InChIKey: RAFFOVQBMRBRCS-UHFFFAOYSA-N
SMILES: C(OC)(=O)C1=CC=C(C)C(F)=C1

안전 및 규제

GHS 분류

GHS Classification · 4건

Warning

H302 (100%): 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)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.