Basic information
- CAS
50685-26-2- Standard SMILES
N#CCc1ccc(C(=O)O)cc1- InChIKey
RSGBXCFAYHOKQZ-UHFFFAOYSA-N- Molecular formula
- C9H7NO2
- Average molar mass
- 161.16 g/mol
- Monoisotopic mass
- 161.04767846
Names & identifiers
- Preferred name
- 4-(Cyanomethyl)benzoic acid
- IUPAC
- 4-(cyanomethyl)benzoic acid
- English name
- 4-(CYANOMETHYL)BENZOIC ACID
- Molecular formula
- C9H7NO2
- Molecular weight
- 161.16
Names & synonyms
4-(cyanomethyl)benzoic acidDTXSID60297095RefChem:515703DTXCID90248232853-991-450685-26-2Benzoic acid,4-(cyanomethyl)-MFCD000203824-cyanomethylbenzoic acidBenzoic acid, 4-(cyanomethyl)-NSC1139904-(Cyanomethyl)benzoicacid
Show more names
NSC 1139904-(CyanoMethyl)benzoic acid 98%4-(Cyanomethyl)benzoic acid, 95%4-(Cyanomethyl)benzoic acid - [C72726]4-Carboxyphenylacetonitrile, 4-Carboxybenzyl cyanide
4-cyanomethyl-benzoic acid4-(cyanomethyl) benzoic acidSCHEMBL211305DTXSID602RSGBXCFAYHOKQZ-UHFFFAOYSA-NACA68526CL9207SBB052656
Database identifiers
- CAS
50685-26-2- PubChem CID
- 270871
- DTXSID
DTXSID60297095- EC Number
- 853-991-4
- Nikkaji
- J609.491K
Properties
Computed structural properties
- XLogP
- 1.5
- Topological polar surface area
- 61.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 2
- Heavy atoms
- 12
- Formal charge
- 0
- Complexity
- 208
Experimental & physicochemical properties
LogP1.18
Physicochemical properties
- Boiling point
- 361.6 · 361.6±25.0 °C(Predicted)
- Density
- 1.257 · 1.257±0.06 g/cm3(Predicted)
- storage temp.
- Sealed in dry,Room Temperature
- pka
- 4.04 · 4.04±0.10(Predicted)
- form
- crystalline solid
- color
- Off-white/faint yellow
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H312-H315-H319-H332-H335
- Precautionary statements
- 261 · P261-P271-P280
- RIDADR
- 2811 · 2811
- HazardClass
- 6.1 · 6.1
- PackingGroup
- Ⅲ
- HS Code
- 2926907090 · 2926907090
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, 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.
Hazard information
Hazard Classes and CategoriesAcute Tox. 4 (100%)
Safety data
- ridadr
- 2811
- hs_code
- 2926907090
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_class
- 6.1
- packing_group
- Ⅲ
- Hazard statements
- H302-H312-H315-H319-H332-H335
- Limited Quantities
- 5.0 kg (11 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
- Precautionary statements
- P261-P271-P280
Chemistry & industry
Upstream & downstream products
Upstream raw materials
Downstream products
Suppliers52 total
陕西缔都新材料有限公司81124267 17392282731 · [email protected]
毕佳索（上海毕得医药科技股份有限公司）400-6005915 · [email protected]
Changzhou Anxuan Chemical Co., Ltd+86-0519-89882563 +86-18961279162 · [email protected]
咸宁深蓝生物医药研发有限公司18171815831 · [email protected]
温州共赢化学有限公司+86-0086-577-64498589 +86-15355981851 · [email protected]
Dayang Chem (Hangzhou) Co.,Ltd.+86-0571-88938639 17705817739 · [email protected]
北京华威锐科化工有限公司0757-86329057 18934348241 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
Related reactions
27 records
Compound notes
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