Basic information
- Standard SMILES
NCc1ccc(Cl)cc1- InChIKey
YMVFJGSXZNNUDW-UHFFFAOYSA-N- Molecular formula
- C7H8ClN
- Average molar mass
- 141.6 g/mol
- Monoisotopic mass
- 141.03452694
Names & identifiers
- Preferred name
- 4-Chlorobenzylamine
- IUPAC
- (4-chlorophenyl)methanamine
- English name
- 4-Chlorobenzylamine
- Molecular formula
- C7H8ClN
- Molecular weight
- 141.6
Names & synonyms
4-Chlorobenzylamine104-86-9(4-Chlorophenyl)methanaminep-ChlorobenzylamineBenzenemethanamine, 4-chloro-1-(4-chlorophenyl)methanamine4-Chloro-benzylamineMFCD00008121Benzylamine, p-chloro-4-chlorobenzenemethanamine(4-chlorophenyl)methylamine4-chlorobenzyl amine
Show more names
4-ChlorbenzylamineRARECHEM AL BW 0027TIMTEC-BB SBB004154Chlorobenzylamine,97%LABOTEST-BB LTBB0007014-ChlorobenzylaMine 98%
CHEMBL13218NSC-60119PARA-CHLOROBENZYLAMINE4chlorobenzylaminep-chlorobenzylarnineC2BNSC601194-chlorobenzylarnine
Database identifiers
- CAS
104-86-9- PubChem CID
- 66036
- DTXSID
DTXSID7059307- ChEMBL
CHEMBL13218- UNII
- V67JZR9DMP
- EC Number
- 203-245-3
- Nikkaji
- J5.181K
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 26 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 1
- Rotatable bonds
- 1
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 77
Experimental & physicochemical properties
Chemical ClassesNitrogen Compounds -> Amines, Aromatic
SpringerMaterials PropertiesOptical coefficient
Physical DescriptionColorless liquid with an amine-like odor; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 277 · 277-278 °C(Solv: N,N-dimethylformamide (68-12-2))
- Boiling point
- 215 °C · 215 °C (lit.)
- Density
- 1.164 g/mL · 1.164 g/mL at 25 °C (lit.)
- refractive index
- 20 · n20/D 1.558(lit.)
- Flash point
- 195 °F · 195 °F
- storage temp.
- Keep in dark place,Inert atmosphere,Room temperature
- solubility
- Chloroform (Slightly), Methanol (Slightly)
- form
- Liquid
- pka
- 8.85 · 8.85±0.10(Predicted)
- color
- Clear slightly yellow
- Water Solubility
- Not miscible in water.
- Sensitive
- Air Sensitive
- BRN
- 507949 · 507949
- InChI
- 1S/C7H8ClN/c8-7-3-1-6(5-9)2-4-7/h1-4H,5,9H2
- InChIKey
- YMVFJGSXZNNUDW-UHFFFAOYSA-N
- SMILES
- NCc1ccc(Cl)cc1
- CAS DataBase Reference
- 104 · 104-86-9(CAS DataBase Reference)
- NIST Chemistry Reference
- 4 · Benzenemethanamine, 4-chloro-(104-86-9)
- EPA Substance Registry System
- 4 · Benzenemethanamine, 4-chloro- (104-86-9)
- UNSPSC Code
- 12352100 · 12352100
- NACRES
- 22 · NA.22
- Symbol(GHS)
- 5 · GHS05,GHS07
- Signal word
- Danger
- Hazard statements
- 302 · H302+H312-H314
- Precautionary statements
- 270 · P270-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- Hazard Codes
- Xi,C
- Risk Statements
- 36 · 36/37/38-34-52-21/22
- Safety Statements
- 26 · 26-36-45-36/37/39
- RIDADR
- 2735 · 2735
- WGK Germany
- 3 · 3
- F
- 9 · 9-23
- TSCA
- TSCA listed
- HazardClass
- 8 · 8
- PackingGroup
- III
- HS Code
- 29214990 · 29214990
- Storage Class
- 8 A · 8A - Combustible corrosive hazardous materials
- Hazard Classifications
- 4 DermalAcute · Acute Tox. 4 DermalAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
- Limited Quantities
- 1 L · 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
Safety & regulation
GHS classification
GHS Classification
Danger
H302+H312 (75.5%): Harmful if swallowed or in contact with skin [Warning Acute toxicity, oral; acute toxicity, dermal]
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 53 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzenemethanamine, 4-chloro-: Does not have an individual approval but may be used under an appropriate group standard
Hazards SummaryCauses burns; Inhalation may cause corrosive injuries to upper respiratory tract and lungs; [Alfa Aesar MSDS] See Benzylamine.
Hazard Classes and CategoriesAcute Tox. 4 (86.8%)
Toxicology
Adverse EffectsDermatotoxin - Skin burns.
Safety data
- F
- 9-23
- PPE
- Eyeshields, Gloves, type ABEK (EN14387) respirator filter
- wgk
- 3
- tsca
- TSCA listed
- ridadr
- 2735
- hs_code
- 29214990
- risk_code
- 36/37/38-34-52-21/22
- Signal word
- Danger
- Symbol(GHS)
- GHS05,GHS07
- hazard_code
- Xi,C
- safety_code
- 26-36-45-36/37/39
- hazard_class
- 8
- Storage Class
- 8A - Combustible corrosive hazardous materials
- packing_group
- III
- Hazard statements
- H302+H312-H314
- Limited Quantities
- 1.0 L (0.3 gallons) (liquid) or 1 Kg (2.2 lbs) (solid)
- Excepted Quantities
- Max Inner Pack (30g or 30ml) and Max Outer Pack (500g or 500ml)
- Hazard Classifications
- Acute Tox. 4 DermalAcute Tox. 4 OralEye Dam. 1Skin Corr. 1B
- Precautionary statements
- P270-P280-P301+P312-P303+P361+P353-P304+P340+P310-P305+P351+P338
Chemistry & industry
Uses & manufacturing
General Manufacturing InformationBenzenemethanamine, 4-chloro-: ACTIVE
Applications
Uses4-Chlorobenzylamine is used as pharmaceutical intermediate.
Upstream & downstream products
Upstream raw materials
Downstream products
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