4-Cyano-3-methylbenzoic acid

HCID 10241099CAS 73831-13-7

基本情報

標準SMILES: Cc1cc(C(=O)O)ccc1C#N
InChIKey: LTRYUAZFLOGRLJ-UHFFFAOYSA-N
分子式: C9H7NO2
平均分子量: 161.16 g/mol
単同位体質量: 161.04767847

名称と識別子

優先名称: 4-Cyano-3-methylbenzoic acid
IUPAC: 4-cyano-3-methylbenzoic acid
英語名: 4-cyano-3-methylbenzoic acid
分子式: C9H7NO2
分子量: 161.16

名称と別名

4-cyano-3-methylbenzoic acid73831-13-7DTXSID50437125RefChem:292224DTXCID00387949810-580-44-cyano-3-methyl-benzoic AcidMFCD14582961Benzoic acid, 4-cyano-3-methyl-4-Cyano-3-methylbenzoicAcid4Cyano-3methylbenzoic acid4-cyano-3methylbenzoic acid

名称をさらに表示

Benzoic acid, 3-methyl-4-cyano-

SCHEMBL996704AKOS015890316CS-W003864FC33067FS-3214AC-26320SY022969DB-074746

データベース識別子

CAS: 73831-13-7
PubChem CID: 10241099
DTXSID: DTXSID50437125
EC Number: 810-580-4
Nikkaji: J612.088A

物性

構造計算による物性

XLogP: 1.5
極性表面積: 61.1 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: 1
重原子数: 12
形式電荷: 0
複雑度: 228

物理化学的性質

融点: 216 ℃ · 216℃
沸点: 349.1 · 349.1±30.0 °C(Predicted)
比重(密度): 1.26 · 1.26
貯蔵温度: Sealed in dry,Room Temperature
外見: Solid
酸解離定数(Pka): 3.61 · 3.61±0.10(Predicted)
InChI: 1S/C9H7NO2/c1-6-4-7(9(11)12)2-3-8(6)5-10/h2-4H,1H3,(H,11,12)
InChIKey: LTRYUAZFLOGRLJ-UHFFFAOYSA-N
SMILES: OC(C1=CC=C(C#N)C(C)=C1)=O

安全と法規制

GHS分類

GHS Classification · 5 件

Warning

H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]；H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]；H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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.

危険有害性情報

Hazard Classes and CategoriesAcute Tox. 4 (100%)；Acute Tox. 4 (100%)；Skin Irrit. 2 (100%)；Eye Irrit. 2 (100%)；Acute Tox. 4 (100%)；STOT SE 3 (100%)

安全データ

hs_code: 2926907090
Hazard Classifications: Acute Tox. 3 Oral
ストレージクラス: 6.1C - Combustible acute toxic Cat.3toxic compounds or compounds which causing chronic effects

化学と産業

応用分野

使用4-Cyano-3-methylbenzoic Acid is used as a reactant in the preparation of 5,6-dihydrobenzo[h]quinazolin-4(3H)-ones for the inhibition of group A streptococcal streptokinase expression.