Basic information
- CAS
20965-27-9- Standard SMILES
N#CCCCCCCBr- InChIKey
HVVQSKCGHAPHMV-UHFFFAOYSA-N- Molecular formula
- C7H12BrN
- Average molar mass
- 190.08 g/mol
- Monoisotopic mass
- 189.01531148
Names & identifiers
- Preferred name
- Heptanenitrile, 7-bromo-
- IUPAC
- 7-bromoheptanenitrile
- English name
- 7-Bromoheptanenitrile
- Molecular formula
- C7H12BrN
- Molecular weight
- 190.08
Names & synonyms
7-Bromoheptanenitrile20965-27-97-BromoheptanonitrileHeptanenitrile, 7-bromo-6-Cyanohexyl bromideEINECS 244-128-7NSC 60131DTXSID5066667RefChem:783674DTXCID2036403244-128-7MFCD00001982
Show more names
7-BROMOHEPTANITRILE7-Bromoheptanenitril6-BROMOHEXYL CYANIDE7-Bromoheptanenitrile,95%7-BROMOHEPTANONITRILE FOR SYNTHESIS
7-Bromo-heptanenitrileNSC-601311-bromo-6-cyanohexane6-bromohexylcyanideNSC601317-bromo-heptanonitrile2TU9RNB7TN7-Bromoheptanenitrile, 90%
Database identifiers
- CAS
20965-27-9- PubChem CID
- 88737
- DTXSID
DTXSID5066667- UNII
- 2TU9RNB7TN
- EC Number
- 244-128-7
- Nikkaji
- J225.367D
Properties
Computed structural properties
- XLogP
- 2.3
- Topological polar surface area
- 23.8 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 5
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 92.3
Physicochemical properties
- Boiling point
- 140 · 140-141 °C/14 mmHg (lit.)
- Density
- 1.265 g/mL · 1.265 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.475(lit.)
- Flash point
- 230 °F · >230 °F
- storage temp.
- 30 °C · Store below +30°C.
- form
- liquid
- Appearance
- Colorless to light yellow Liquid
- BRN
- 1748070 · 1748070
- InChI
- 1S/C7H12BrN/c8-6-4-2-1-3-5-7-9/h1-6H2
- InChIKey
- HVVQSKCGHAPHMV-UHFFFAOYSA-N
- SMILES
- BrCCCCCCC#N
- CAS DataBase Reference
- 20965 · 20965-27-9(CAS DataBase Reference)
- NIST Chemistry Reference
- 7 · 7-Bromoheptanonitrile(20965-27-9)
- EPA Substance Registry System
- 7 · Heptanenitrile, 7-bromo- (20965-27-9)
- UNSPSC Code
- 12352100 · 12352100
Safety & regulation
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/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 43 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information7-Bromoheptanonitrile: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 3276
- hs_code
- 29269095
- risk_code
- 22-43-36/37/38-20/21/22
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xn,Xi
- safety_code
- 26-36/37-36/37/39
- hazard_class
- 6.1
- Storage Class
- 10 - Combustible liquids
- packing_group
- III
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationHeptanenitrile, 7-bromo-: ACTIVE
Applications
Uses7-Bromoheptanenitrile was used in the synthesis of (±)-15-deoxyspergualin, a new immunosuppressive agent.
Upstream & downstream products
Upstream raw materials
Downstream products
Related reactions
42 records
Compound notes
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