3D Mol Similar

5-イソプロピル-3-メチルフェニル

: IUPAC名称：3-methyl-5-propan-2-ylphenol; CAS登録番号: 3228-03-3; 分子量：150.22

見積りを送ります

1. 名前と識別子

: 1.1 商品名; 5-イソプロピル-3-メチルフェニル; 1.2 同義語; 3-Methyl-5-(1-methylethyl)phenol3-isopropyl-5-methyl-phenol3-methyl-5-(1-methylethyl)-pheno3-METHYL-5-ISOPROPYL PHENOL5-ISOPROPYL-3-METHYLPHENOL5-isopropyl-m-cresol5-ISOPROPYL-3-METHYLPHENOL 98%

1.3 CAS登録番号: 3228-03-3

1.4 CID: 72855

1.5 EINECS番号: 221-762-2

1.6 分子式: C10H14O (isomer)

1.7 Inchi: InChI=1S/C10H14O/c1-7(2)9-4-8(3)5-10(11)6-9/h4-7,11H,1-3H3

1.8 InchiKey: ZDUIHRJGDMTBEX-UHFFFAOYSA-N

1.9 標準的な SMILES: CC1=CC(=CC(=C1)O)C(C)C

1.10 異性体 SMILES: CC1=CC(=CC(=C1)O)C(C)C

2. 性質

2.1 密度: 0.974

2.2 融点: 49-51°C（点灯）

2.3 沸騰点: 241.6°Cat760mmHg

2.4 屈折率: 1.523

2.5 よび点: 108.3°C

2.6 PSA: 20.23000

2.7 logP: 2.82400

2.8 pKa: 10.14±0.10(Predicted)

3. セキュリティと処理

3.1 ハザードコード: Xi

3.2 Rフレーズ: 36/37/38

3.3 Sフレーズ: 26-37/39

3.4 危険カテゴリ: 8

3.5 危険性の説明: H315

3.6 RIDADR: 1759

3.7 WGKドイツ: 3

3.8 安全と危険

ハザードコード	Xi
Rフレーズ	36/37/38
Sフレーズ	26-37/39
RIDADR	1759
WGKドイツ	3
ストレージクラス	8
パッキンググループ	3

4. MSDS情報

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

すべてを表示

5. 合成路線

3228-03-3Total: 34 合成路線

89-83-8 278 しいれ業者

15269-17-7

3228-03-3 14 しいれ業者

491-09-8 3 しいれ業者

文献:
Baeckstroem, Peter; Jacobsson, Ulla; Koutek, Bohumir; Norin, Torbjoern Journal of Organic Chemistry, 1985 , vol. 50, # 20 p. 3728 - 3732
産出: ~9%

89-83-8 278 しいれ業者

15269-17-7

3228-03-3 14 しいれ業者

24545-81-1

文献:
Baeckstroem, Peter; Jacobsson, Ulla; Koutek, Bohumir; Norin, Torbjoern Journal of Organic Chemistry, 1985 , vol. 50, # 20 p. 3728 - 3732
産出: ~9%

89-83-8 278 しいれ業者

15269-17-7

3228-03-3 14 しいれ業者

24545-81-1

108-39-4 136 しいれ業者

文献:
Journal of Organic Chemistry, , vol. 50, # 20 p. 3728 - 3732
産出: ~6%

すべてを表示

6. 計算化学データ

分子: 150.221g/mol
分子式: C₁₀H₁₄O
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 150.104465066
Monoisotopic Mass: 150.104465066
Complexity: 120
Rotatable Bond Count: 1
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 1
Topological Polar Surface Area: 20.2
Heavy Atom Count: 11
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 1
CACTVS Substructure Key Fingerprint: AAADccBwIAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADQSAmAAyBoAAAgCAAiBCAAACAAAgIAAAiAAGCIgIJiKCERKAcAAkwBEImAeAwPAOgAADAAAAAAAAAAYAAAAAAAAAAAAAAA==

7. 推奨ベンダー

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