3,5-Dimethylbenzoic acid

HCID 10356CAS 499-06-9

基本情報

標準SMILES: Cc1cc(C)cc(C(=O)O)c1
InChIKey: UMVOQQDNEYOJOK-UHFFFAOYSA-N
分子式: C9H10O2
平均分子量: 150.17 g/mol
単同位体質量: 150.06807956

名称と識別子

優先名称: 3,5-Dimethylbenzoic acid
IUPAC: 3,5-dimethylbenzoic acid
英語名: 3,5-Dimethylbenzoic acid
分子式: C9H10O2
分子量: 150.1745

名称と別名

3,5-DIMETHYLBENZOIC ACID499-06-9Mesitylenic acidED8AV34N0YNSC-37562DTXSID4060101CHEBI:64821RefChem:91598DTXCID0040755207-876-5Benzoic acid, 3,5-dimethyl-3,5-Dimethylbezoic acid

名称をさらに表示

3,5-Dimethyl-benzoic acidMFCD000025253,5-DimethylbenzoicacidEINECS 207-876-5NSC 37562UNII-ED8AV34N0Y3,5-Dimethyl benzoic acidm-Xylene-5-carboxylic Acid

データベース識別子

CAS: 499-06-9
PubChem CID: 10356
DTXSID: DTXSID4060101
ChEMBL: CHEMBL118239
ChEBI: CHEBI:64821
UNII: ED8AV34N0Y
EC Number: 207-876-5
Nikkaji: J6.116F

物性

構造計算による物性

XLogP: 2.2
極性表面積: 37.3 Å²
水素結合供与体数: 1
水素結合受容体数: 2
回転可能結合数: 1
重原子数: 11
形式電荷: 0
複雑度: 144

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.；Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website.