Basic information
- CAS
7659-45-2- Standard SMILES
CC(C#N)CCl- InChIKey
XXZVBSPSFVERCB-UHFFFAOYSA-N- Molecular formula
- C4H6ClN
- Average molar mass
- 103.55 g/mol
- Monoisotopic mass
- 103.01887687
Names & identifiers
- Preferred name
- 3-Chloro-2-methylpropionitrile
- IUPAC
- 3-chloro-2-methylpropanenitrile
- English name
- 3-Chloro-2-methylpropionitrile
- Molecular formula
- C4H6ClN
- Molecular weight
- 103.55
Names & synonyms
3-Chloro-2-methylpropionitrile7659-45-23-chloro-2-methylpropanenitrileEINECS 231-624-3DTXSID201305174NSC 97379RefChem:499807DTXCID401735167231-624-3MFCD00001874NSC97379SCHEMBL1342896
Show more names
3-Chloro-2-methylpropiononitrile1/C4H6ClN/c1-4(2-5)3-6/h4H,2H2,1H3-Chloro-2-methylpropionitrile,96%Propanenitrile, 3-chloro-2-methyl-3-Chloro-2-methylpropionitrile,85%,tech.
SCHEMBL25136803-chloro-2-methyl-propionitrile3-chloro-2-methyl-propanenitrileNSC-973793-Chloro-2-methylpropionitrile, 95%AKOS009156876DA-02972SY083557
Database identifiers
- CAS
7659-45-2- PubChem CID
- 98294
- DTXSID
DTXSID201305174- EC Number
- 231-624-3
- Nikkaji
- J307.914G
Properties
Computed structural properties
- XLogP
- 1.1
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 6
- Formal charge
- 0
- Complexity
- 70.9
Physicochemical properties
- Boiling point
- 60 °C15 · 60 °C15 mm Hg(lit.)
- Density
- 1.078 g/mL · 1.078 g/mL at 25 °C(lit.)
- refractive index
- 20 · n20/D 1.434(lit.)
- Flash point
- 142 °F · 142 °F
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501
- Hazard Codes
- Xn
- Risk Statements
- 20 · 20/21/22
- Safety Statements
- 16 · 16-26-27-36/37/39
- RIDADR
- 3276 · UN 3276 6.1/PG 3
- WGK Germany
- 3 · 3
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- wgk
- 3
- ridadr
- UN 3276 6.1/PG 3
- risk_code
- 20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn
- safety_code
- 16-26-27-36/37/39
- Hazard statements
- H302
- Precautionary statements
- P264-P270-P301+P312-P330-P501
Chemistry & industry
Upstream & downstream products
Downstream products
Suppliers6 total
安耐吉化学&3A（安徽泽升科技股份有限公司）400-0056266 · [email protected]
上海遐瑞医药科技有限公司+86 21 61551611
赛纳斯特化学（欢迎点击联系）021-60343070
湖北玖天生物医药科技有限公司027-88013699 17354350817 · [email protected]
上海皓鸿生物医药科技有限公司400-8210725 4008210725 · [email protected]
南京世洲生物科技有限公司025-85563444 15850508050 · [email protected]
Related reactions
1 records
Compound notes
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