CAS 220901-25-7 3-Bromo-6-methoxy-2-methylbenzoic acid (HCID 2752992)

基本情報

CAS: 220901-25-7
標準SMILES: COc1ccc(Br)c(C)c1C(=O)O
InChIKey: PZXLGCIJEFUSLH-UHFFFAOYSA-N
分子式: C9H9BrO3
平均分子量: 245.07 g/mol
単同位体質量: 243.97350625

名称と識別子

優先名称: 3-Bromo-6-methoxy-2-methylbenzoic acid
IUPAC: 3-bromo-6-methoxy-2-methylbenzoic acid
英語名: 3-Bromo-6-methoxy-2-methylbenzoic acid
分子式: C9H9BrO3
分子量: 245.07

名称と別名

3-bromo-6-methoxy-2-methylbenzoic acid220901-25-7EB2BC5D9TYBenzoic acid, 3-bromo-6-methoxy-2-methyl-UNII-EB2BC5D9TY2-Methyl-3-bromo-6-methoxybenzoic acidDTXSID10904722RefChem:93222DTXCID301333831606-929-3MFCD018460845-bromo-2-methoxy-6-methylbenzoic acid

名称をさらに表示

3-bromo-6-methoxy-2-methyl-benzoic AcidSCHEMBL5609906PZXLGCIJEFUSLH-UHFFFAOYSA-NVIA901253-bromo-6-methoxy-2-methylbenzoicacidAKOS0049079695-Bromo-6-methyl-2-methoxybenzoic acidAS-95204

データベース識別子

CAS: 220901-25-7
PubChem CID: 2752992
DTXSID: DTXSID10904722
UNII: EB2BC5D9TY
EC Number: 606-929-3

物性

構造計算による物性

XLogP: 2.5
極性表面積: 46.5 Å²
水素結合供与体数: 1
水素結合受容体数: 3
回転可能結合数: 2
重原子数: 13
形式電荷: 0
複雑度: 195

物理化学的性質

融点: 162 · 162-163 °C(Solv: ligroine (8032-32-4); dichloromethane (75-09-2))
沸点: 347.8 · 347.8±42.0 °C(Predicted)
比重(密度): 1.546 · 1.546±0.06 g/cm3(Predicted)
酸解離定数(Pka): 3.35 · 3.35±0.31(Predicted)
InChI: InChI=1S/C9H9BrO3/c1-5-6(10)3-4-7(13-2)8(5)9(11)12/h3-4H,1-2H3,(H,11,12)
InChIKey: PZXLGCIJEFUSLH-UHFFFAOYSA-N
SMILES: C(O)(=O)C1=C(OC)C=CC(Br)=C1C
EPAの化学物質情報: 3 · Benzoic acid, 3-bromo-6-methoxy-2-methyl- (220901-25-7)

安全と法規制

GHS分類

GHS Classification · 4 件

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)

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