Basic information
- CAS
17329-20-3- Standard SMILES
[C-]#[N+]C(C)c1ccccc1- InChIKey
KCCAPMXVCPVFEH-UHFFFAOYSA-N- Molecular formula
- C9H9N
- Average molar mass
- 131.17 g/mol
- Monoisotopic mass
- 131.07349929
Names & identifiers
- Preferred name
- (1-Isocyanoethyl)benzene
- IUPAC
- 1-isocyanoethylbenzene
- English name
- (1-Isocyanoethyl)benzene
- Molecular formula
- C9H9N
- Molecular weight
- 131.18
Names & synonyms
(1-isocyanoethyl)benzene17329-20-3DTXSID30334188RefChem:204563DTXCID40285278802-210-51-isocyanoethylbenzeneMethylbenzyl isocyanideBenzene, (1-isocyanoethyl)-a-Methylbenzyl isocyanideMFCD026645891-Phenylethyl isocyanide
Show more names
HANSA ISN-00501,1-ISOCYANOPHENYLETHANE1-(1-isocyanoethyl)benzeneALPHA-METHYLBENZYL ISOCYANIDED-(+)-α-Methylbenzylisocyanidealpha-Methylbenzyl isocyanide,96%
1-phenylethylisonitrileSCHEMBL377591KCCAPMXVCPVFEH-UHFFFAOYSA-N(S)-(-)-a-Methylbenzyl isocyanideGEO-01780AKOS005257531MS-20405DB-066648
Database identifiers
- CAS
17329-20-3- PubChem CID
- 519905
- DTXSID
DTXSID30334188- EC Number
- 802-210-5
- Nikkaji
- J1.224.539D
Properties
Computed structural properties
- XLogP
- 2
- Topological polar surface area
- 4.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 10
- Formal charge
- 0
- Complexity
- 136
Physicochemical properties
- Boiling point
- 98 °C · 98 °C (13.5018 mmHg)
- Density
- 0.95 · 0.95
- refractive index
- 1.507 · 1.507-1.51
- storage temp.
- Refrigerator (+4°C)
- Water Solubility
- Insoluble
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315-H319-H335
- Precautionary statements
- 280 · P280-P305+P351+P338
- Hazard Codes
- Xn
- Risk Statements
- 36 · 36/37/38-20/21/22
- Safety Statements
- 36 · 36/37/39-26
- HS Code
- 29299000 · 29299000
Safety & regulation
GHS classification
GHS Classification
Danger
H227 (50%): Combustible liquid [Warning Flammable liquids]
P210, P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesFlam. Liq. 4 (50%)
Safety data
- hs_code
- 29299000
- risk_code
- 36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 36/37/39-26
- Hazard statements
- H302-H315-H319-H335
- Precautionary statements
- P280-P305+P351+P338
Chemistry & industry
Suppliers27 total
广州诚创生物科技有限公司18027266590 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
郑州汇聚化工有限公司0371-53399770 18037166334 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
Aladdin Scientific[email protected]
上海迈瑞尔生化科技有限公司4006356688 18621169109 · [email protected]
梯希爱（上海）化工贸易有限公司021-61109150 · [email protected]
烟台正信新材料科技有限公司13854547682 13854547682 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
谱尼生物医药科技（上海）有限公司021-021-64851999-6515-6515 13817808647 · [email protected]
陕西麟邦实业有限公司17709134430 · [email protected]
PT CHEM GROUP LIMITED+86-85511178; +86-85511178 · [email protected]
Qingdao Dexin Chemical Co., Ltd+86-15553333686 · [email protected]
武汉开诺医药科技有限公司18040571231/1402788087
Related reactions
1 records
Compound notes
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